1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C25H39N3O3 — CID 110070559

IUPAC1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCCC(O)C3)ccc21
InChIInChI=1S/C25H39N3O3/c1-19(2)26-13-7-5-4-6-8-15-28(20(3)29)24-12-11-21(16-22(24)17-26)25(31)27-14-9-10-23(30)18-27/h11-12,16,19,23,30H,4-10,13-15,17-18H2,1-3H3
InChIKeyVYEIRILYYJCSRX-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.81
Rot. Bonds2

About 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110070559) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
PubChem CID110070559
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCCC(O)C3)ccc21
InChIInChI=1S/C25H39N3O3/c1-19(2)26-13-7-5-4-6-8-15-28(20(3)29)24-12-11-21(16-22(24)17-26)25(31)27-14-9-10-23(30)18-27/h11-12,16,19,23,30H,4-10,13-15,17-18H2,1-3H3
InChIKeyVYEIRILYYJCSRX-UHFFFAOYSA-N
XLogP3.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070548
2-acetyl-N-(oxan-4-yl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070569
ethyl 1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxylate
CID 47016940
1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 155992468
2-acetyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110066774
2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110066812
(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300644
(3-hydroxypiperidin-1-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072688
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 100715460
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
CID 25061941

Frequently Asked Questions

What is the IUPAC name of 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110070559) is 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCCC(O)C3)ccc21.
What is the InChIKey of 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The InChIKey is VYEIRILYYJCSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-19(2)26-13-7-5-4-6-8-15-28(20(3)29)24-12-11-21(16-22(24)17-26)25(31)27-14-9-10-23(30)18-27/h11-12,16,19,23,30H,4-10,13-15,17-18H2,1-3H3.
What are the key properties of 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 429.61 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-(3-hydroxypiperidine-1-carbonyl)-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110070559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).