(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

C31H39ClN4O3 — CID 87741735

IUPAC(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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(c1)OCCCCNc1cc(cc(Cl)n1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)C2
InChIInChI=1S/C31H39ClN4O3/c1-20(2)24-8-6-7-22(13-24)18-33-19-28(37)27-15-23-11-21(3)12-26(14-23)39-10-5-4-9-34-30-17-25(31(38)35-27)16-29(32)36-30/h6-8,11-14,16-17,20,27-28,33,37H,4-5,9-10,15,18-19H2,1-3H3,(H,34,36)(H,35,38)/t27-,28+/m0/s1
InChIKeyLDOHDRJSTZHQOZ-WUFINQPMSA-N
MW551.13 g/mol
LogP5.24
Rot. Bonds6

About (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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 87741735) has the molecular formula C31H39ClN4O3 and a molecular weight of 551.13 g/mol. Its IUPAC name is (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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 CID87741735
Molecular FormulaC31H39ClN4O3
Molecular Weight551.13 g/mol
Exact Mass550.27
IUPAC Name(4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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(c1)OCCCCNc1cc(cc(Cl)n1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)C2
InChIInChI=1S/C31H39ClN4O3/c1-20(2)24-8-6-7-22(13-24)18-33-19-28(37)27-15-23-11-21(3)12-26(14-23)39-10-5-4-9-34-30-17-25(31(38)35-27)16-29(32)36-30/h6-8,11-14,16-17,20,27-28,33,37H,4-5,9-10,15,18-19H2,1-3H3,(H,34,36)(H,35,38)/t27-,28+/m0/s1
InChIKeyLDOHDRJSTZHQOZ-WUFINQPMSA-N
XLogP5.24
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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 87741735) is (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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(c1)OCCCCNc1cc(cc(Cl)n1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)C2.
What is the InChIKey of (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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 LDOHDRJSTZHQOZ-WUFINQPMSA-N. The full InChI is InChI=1S/C31H39ClN4O3/c1-20(2)24-8-6-7-22(13-24)18-33-19-28(37)27-15-23-11-21(3)12-26(14-23)39-10-5-4-9-34-30-17-25(31(38)35-27)16-29(32)36-30/h6-8,11-14,16-17,20,27-28,33,37H,4-5,9-10,15,18-19H2,1-3H3,(H,34,36)(H,35,38)/t27-,28+/m0/s1.
What are the key properties of (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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 551.13 g/mol, XLogP of 5.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-19-chloro-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-8-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 87741735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).