(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

C31H40N4O3 — CID 46225198

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCc1cc2cc(n1)NCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C31H40N4O3/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(36)28-17-23-8-7-11-27(16-23)38-13-5-4-12-33-30-18-26(31(37)35-28)14-22(3)34-30/h6-11,14-16,18,21,28-29,32,36H,4-5,12-13,17,19-20H2,1-3H3,(H,33,34)(H,35,37)/t28-,29+/m0/s1
InChIKeyWPGDASXVPILJSI-URLMMPGGSA-N
MW516.69 g/mol
LogP4.59
Rot. Bonds6

About (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (PubChem CID 46225198) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
PubChem CID46225198
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCc1cc2cc(n1)NCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C31H40N4O3/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(36)28-17-23-8-7-11-27(16-23)38-13-5-4-12-33-30-18-26(31(37)35-28)14-22(3)34-30/h6-11,14-16,18,21,28-29,32,36H,4-5,12-13,17,19-20H2,1-3H3,(H,33,34)(H,35,37)/t28-,29+/m0/s1
InChIKeyWPGDASXVPILJSI-URLMMPGGSA-N
XLogP4.59
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (CID 46225198) is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is Cc1cc2cc(n1)NCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O.
What is the InChIKey of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The InChIKey is WPGDASXVPILJSI-URLMMPGGSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(36)28-17-23-8-7-11-27(16-23)38-13-5-4-12-33-30-18-26(31(37)35-28)14-22(3)34-30/h6-11,14-16,18,21,28-29,32,36H,4-5,12-13,17,19-20H2,1-3H3,(H,33,34)(H,35,37)/t28-,29+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one has a molecular weight of 516.69 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is sourced from PubChem (CID 46225198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).