(4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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

C32H41N5O4 — CID 69226416

IUPAC(4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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
SMILESCC(=O)N1CCCCOc2cccc(c2)C[C@@H]([C@H](O)CNCc2cc(C(C)C)ccn2)NC(=O)c2cc(C)nc1c2
InChIInChI=1S/C32H41N5O4/c1-21(2)25-10-11-34-27(17-25)19-33-20-30(39)29-16-24-8-7-9-28(15-24)41-13-6-5-12-37(23(4)38)31-18-26(32(40)36-29)14-22(3)35-31/h7-11,14-15,17-18,21,29-30,33,39H,5-6,12-13,16,19-20H2,1-4H3,(H,36,40)/t29-,30+/m0/s1
InChIKeyIAFYPEHDCRPFRZ-XZWHSSHBSA-N
MW559.71 g/mol
LogP3.93
Rot. Bonds6

About (4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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 69226416) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is (4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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 CID69226416
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Name(4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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
SMILESCC(=O)N1CCCCOc2cccc(c2)C[C@@H]([C@H](O)CNCc2cc(C(C)C)ccn2)NC(=O)c2cc(C)nc1c2
InChIInChI=1S/C32H41N5O4/c1-21(2)25-10-11-34-27(17-25)19-33-20-30(39)29-16-24-8-7-9-28(15-24)41-13-6-5-12-37(23(4)38)31-18-26(32(40)36-29)14-22(3)35-31/h7-11,14-15,17-18,21,29-30,33,39H,5-6,12-13,16,19-20H2,1-4H3,(H,36,40)/t29-,30+/m0/s1
InChIKeyIAFYPEHDCRPFRZ-XZWHSSHBSA-N
XLogP3.93
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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 69226416) is (4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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 CC(=O)N1CCCCOc2cccc(c2)C[C@@H]([C@H](O)CNCc2cc(C(C)C)ccn2)NC(=O)c2cc(C)nc1c2.
What is the InChIKey of (4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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 IAFYPEHDCRPFRZ-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-21(2)25-10-11-34-27(17-25)19-33-20-30(39)29-16-24-8-7-9-28(15-24)41-13-6-5-12-37(23(4)38)31-18-26(32(40)36-29)14-22(3)35-31/h7-11,14-15,17-18,21,29-30,33,39H,5-6,12-13,16,19-20H2,1-4H3,(H,36,40)/t29-,30+/m0/s1.
What are the key properties of (4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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 559.71 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-16-acetyl-4-[(1R)-1-hydroxy-2-[(4-propan-2-yl-2-pyridinyl)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 69226416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).