(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione

C22H30N6O4 — CID 131914415

IUPAC(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione
SMILESCCCC[C@@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C22H30N6O4/c1-3-4-5-19-22(31)24-15(2)21(30)23-13-17-14-28(27-26-17)10-11-32-18-8-6-16(7-9-18)12-20(29)25-19/h6-9,14-15,19H,3-5,10-13H2,1-2H3,(H,23,30)(H,24,31)(H,25,29)/t15-,19+/m1/s1
InChIKeyCSCSNDDRUSLXGQ-BEFAXECRSA-N
MW442.52 g/mol
LogP0.71
Rot. Bonds3

About (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione

(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione (PubChem CID 131914415) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione.

Molecular Properties

Compound Name(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione
PubChem CID131914415
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione
SMILESCCCC[C@@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C22H30N6O4/c1-3-4-5-19-22(31)24-15(2)21(30)23-13-17-14-28(27-26-17)10-11-32-18-8-6-16(7-9-18)12-20(29)25-19/h6-9,14-15,19H,3-5,10-13H2,1-2H3,(H,23,30)(H,24,31)(H,25,29)/t15-,19+/m1/s1
InChIKeyCSCSNDDRUSLXGQ-BEFAXECRSA-N
XLogP0.71
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione with MolForge

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Related Compounds

(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131900817
(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
CID 131890371
(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
CID 131915922
(13R,16S,19R)-19-benzyl-13-methyl-16-propan-2-yl-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone
CID 131907127
(12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone
CID 131905928
(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131948377
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
(13S,16S,19R)-8-chloro-13,19-dimethyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131895768
(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131894754
(7S,10R,13R)-7-(cyclohexylmethyl)-10-methyl-13-(2-methylpropyl)-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131900538
(14R,17R)-8-chloro-17-methyl-14-propan-2-yl-5-oxa-1,13,16,19,22,23-hexazatricyclo[19.2.1.06,11]tetracosa-6(11),7,9,21(24),22-pentaene-12,15,18-trione
CID 131937627
(25R,28S)-30-methyl-19,28-bis(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
CID 142307281

Frequently Asked Questions

What is the IUPAC name of (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione?
The IUPAC name of (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione (CID 131914415) is (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione.
What is the SMILES notation for (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione?
The canonical SMILES for (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione is CCCC[C@@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione?
The InChIKey is CSCSNDDRUSLXGQ-BEFAXECRSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-3-4-5-19-22(31)24-15(2)21(30)23-13-17-14-28(27-26-17)10-11-32-18-8-6-16(7-9-18)12-20(29)25-19/h6-9,14-15,19H,3-5,10-13H2,1-2H3,(H,23,30)(H,24,31)(H,25,29)/t15-,19+/m1/s1.
What are the key properties of (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione?
(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione has a molecular weight of 442.52 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione is sourced from PubChem (CID 131914415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).