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

C35H45N3O4 — CID 44631842

IUPAC(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCOCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
InChIInChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1
InChIKeyGCZHKZTYTMTFGU-JHOUSYSJSA-N
MW571.76 g/mol
LogP5.52
Rot. Bonds8

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

(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (PubChem CID 44631842) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[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-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
PubChem CID44631842
Molecular FormulaC35H45N3O4
Molecular Weight571.76 g/mol
Exact Mass571.34
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
SMILESCOCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
InChIInChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1
InChIKeyGCZHKZTYTMTFGU-JHOUSYSJSA-N
XLogP5.52
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[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)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[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-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one (CID 44631842) is (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[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-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[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-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is COCc1cc2cc(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)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
The InChIKey is GCZHKZTYTMTFGU-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one?
(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one has a molecular weight of 571.76 g/mol, XLogP of 5.52, 8 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-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one is sourced from PubChem (CID 44631842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).