(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one

C35H43N3O4 — CID 67440750

IUPAC(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one
SMILESCC(=O)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
InChIInChI=1S/C35H43N3O4/c1-23(2)26-9-7-10-29(19-26)35(12-13-35)37-22-33(40)32-17-25-8-6-11-31(16-25)42-15-5-4-14-36-30-20-27(24(3)39)18-28(21-30)34(41)38-32/h6-11,16,18-21,23,32-33,36-37,40H,4-5,12-15,17,22H2,1-3H3,(H,38,41)/t32-,33+/m0/s1
InChIKeyLUJWXMKDHHFLOK-JHOUSYSJSA-N
MW569.75 g/mol
LogP5.58
Rot. Bonds7

About (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one

(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one (PubChem CID 67440750) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one.

Molecular Properties

Compound Name(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one
PubChem CID67440750
Molecular FormulaC35H43N3O4
Molecular Weight569.75 g/mol
Exact Mass569.33
IUPAC Name(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one
SMILESCC(=O)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
InChIInChI=1S/C35H43N3O4/c1-23(2)26-9-7-10-29(19-26)35(12-13-35)37-22-33(40)32-17-25-8-6-11-31(16-25)42-15-5-4-14-36-30-20-27(24(3)39)18-28(21-30)34(41)38-32/h6-11,16,18-21,23,32-33,36-37,40H,4-5,12-15,17,22H2,1-3H3,(H,38,41)/t32-,33+/m0/s1
InChIKeyLUJWXMKDHHFLOK-JHOUSYSJSA-N
XLogP5.58
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one?
The IUPAC name of (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one (CID 67440750) is (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one.
What is the SMILES notation for (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one?
The canonical SMILES for (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one is CC(=O)c1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2.
What is the InChIKey of (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one?
The InChIKey is LUJWXMKDHHFLOK-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-23(2)26-9-7-10-29(19-26)35(12-13-35)37-22-33(40)32-17-25-8-6-11-31(16-25)42-15-5-4-14-36-30-20-27(24(3)39)18-28(21-30)34(41)38-32/h6-11,16,18-21,23,32-33,36-37,40H,4-5,12-15,17,22H2,1-3H3,(H,38,41)/t32-,33+/m0/s1.
What are the key properties of (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one?
(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one has a molecular weight of 569.75 g/mol, XLogP of 5.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one is sourced from PubChem (CID 67440750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).