1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile

C67H115N13O12 — CID 123566057

IUPAC1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile
SMILESCC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CN1CCC(C#N)CC1)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C
InChIInChI=1S/C67H115N13O12/c1-24-26-27-41(11)56-55-60(84)71-48(25-2)63(87)73(17)45(15)62(86)77(21)53(42(12)36-80-30-28-47(35-68)29-31-80)59(83)72-52(40(9)10)66(90)74(18)49(32-37(3)4)58(82)69-43(13)57(81)70-44(14)61(85)75(19)50(33-38(5)6)64(88)76(20)51(34-39(7)8)65(89)78(22)54(46(16)92-56)67(91)79(55)23/h24,26,37-56H,25,27-34,36H2,1-23H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)
InChIKeyPHIHJVRSFOOAEH-UHFFFAOYSA-N
MW1294.74 g/mol
LogP3.25
Rot. Bonds14

About 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile

1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile (PubChem CID 123566057) has the molecular formula C67H115N13O12 and a molecular weight of 1294.74 g/mol. Its IUPAC name is 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile
PubChem CID123566057
Molecular FormulaC67H115N13O12
Molecular Weight1294.74 g/mol
Exact Mass1293.88
IUPAC Name1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile
SMILESCC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CN1CCC(C#N)CC1)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C
InChIInChI=1S/C67H115N13O12/c1-24-26-27-41(11)56-55-60(84)71-48(25-2)63(87)73(17)45(15)62(86)77(21)53(42(12)36-80-30-28-47(35-68)29-31-80)59(83)72-52(40(9)10)66(90)74(18)49(32-37(3)4)58(82)69-43(13)57(81)70-44(14)61(85)75(19)50(33-38(5)6)64(88)76(20)51(34-39(7)8)65(89)78(22)54(46(16)92-56)67(91)79(55)23/h24,26,37-56H,25,27-34,36H2,1-23H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)
InChIKeyPHIHJVRSFOOAEH-UHFFFAOYSA-N
XLogP3.25
TPSA294.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.74
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 123382341
22-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-2-yl]-28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 123562365
28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-19-propan-2-yl-22-[1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-2-yl]-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 123286352
22-(1,3-dimethoxypropan-2-yl)-28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 123220688
(1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
CID 155007184
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2R)-1-(1,4-oxazepan-4-yl)propan-2-yl]-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 90142669
2-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropanal
CID 129189275
2-[4-ethyl-36-hex-4-en-2-yl-6,7,9,17,21,24,26,29,32,34,37-undecamethyl-18,27,30-tris(2-methylpropyl)-2,5,8,16,19,22,25,28,31,38-decaoxo-15-propan-2-yl-12,35-dioxa-3,6,9,14,17,20,23,26,29,32,37-undecazatricyclo[31.3.2.011,13]octatriacontan-10-yl]propyl morpholine-4-carboxylate
CID 123464405
(3S,6S,9S,12R,15S,18S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,7,10,12,15,19,25,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 170277556
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 56960588
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-[(2S)-1-[(2S)-2-(methoxymethyl)morpholin-4-yl]propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 90142529
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-24-[(1S)-1-(4-hydroxybutoxy)ethyl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 59434722

Frequently Asked Questions

What is the IUPAC name of 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile (CID 123566057) is 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile is CC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CN1CCC(C#N)CC1)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C.
What is the InChIKey of 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile?
The InChIKey is PHIHJVRSFOOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H115N13O12/c1-24-26-27-41(11)56-55-60(84)71-48(25-2)63(87)73(17)45(15)62(86)77(21)53(42(12)36-80-30-28-47(35-68)29-31-80)59(83)72-52(40(9)10)66(90)74(18)49(32-37(3)4)58(82)69-43(13)57(81)70-44(14)61(85)75(19)50(33-38(5)6)64(88)76(20)51(34-39(7)8)65(89)78(22)54(46(16)92-56)67(91)79(55)23/h24,26,37-56H,25,27-34,36H2,1-23H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83).
What are the key properties of 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile?
1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile has a molecular weight of 1294.74 g/mol, XLogP of 3.25, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,35-undecaoxo-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontan-22-yl]propyl]piperidine-4-carbonitrile is sourced from PubChem (CID 123566057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).