(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one

C32H42N4O3 — CID 69224459

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
SMILESCOc1cc2cc(n1)N(C)CCCCc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C32H42N4O3/c1-22(2)26-13-8-12-25(16-26)20-33-21-29(37)28-17-24-11-7-10-23(15-24)9-5-6-14-36(3)30-18-27(32(38)34-28)19-31(35-30)39-4/h7-8,10-13,15-16,18-19,22,28-29,33,37H,5-6,9,14,17,20-21H2,1-4H3,(H,34,38)/t28-,29+/m0/s1
InChIKeyFOGRNTICPQBFIR-URLMMPGGSA-N
MW530.71 g/mol
LogP4.48
Rot. Bonds7

About (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one (PubChem CID 69224459) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
PubChem CID69224459
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
SMILESCOc1cc2cc(n1)N(C)CCCCc1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C32H42N4O3/c1-22(2)26-13-8-12-25(16-26)20-33-21-29(37)28-17-24-11-7-10-23(15-24)9-5-6-14-36(3)30-18-27(32(38)34-28)19-31(35-30)39-4/h7-8,10-13,15-16,18-19,22,28-29,33,37H,5-6,9,14,17,20-21H2,1-4H3,(H,34,38)/t28-,29+/m0/s1
InChIKeyFOGRNTICPQBFIR-URLMMPGGSA-N
XLogP4.48
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-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]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The IUPAC name of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one (CID 69224459) is (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one is COc1cc2cc(n1)N(C)CCCCc1cccc(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]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The InChIKey is FOGRNTICPQBFIR-URLMMPGGSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-22(2)26-13-8-12-25(16-26)20-33-21-29(37)28-17-24-11-7-10-23(15-24)9-5-6-14-36(3)30-18-27(32(38)34-28)19-31(35-30)39-4/h7-8,10-13,15-16,18-19,22,28-29,33,37H,5-6,9,14,17,20-21H2,1-4H3,(H,34,38)/t28-,29+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one has a molecular weight of 530.71 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 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]-18-methoxy-15-methyl-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one is sourced from PubChem (CID 69224459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).