(4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one

C31H38N4O3 — CID 146048104

IUPAC(4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one
SMILESCOc1cc2cc(n1)NCC/C=C/c1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C31H38N4O3/c1-21(2)25-12-7-11-24(15-25)19-32-20-28(36)27-16-23-10-6-9-22(14-23)8-4-5-13-33-29-17-26(31(37)34-27)18-30(35-29)38-3/h4,6-12,14-15,17-18,21,27-28,32,36H,5,13,16,19-20H2,1-3H3,(H,33,35)(H,34,37)/b8-4+/t27-,28+/m0/s1
InChIKeyUEGXNBFEKQNYRF-RAJIUUKWSA-N
MW514.67 g/mol
LogP4.53
Rot. Bonds7

About (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one

(4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one (PubChem CID 146048104) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one.

Molecular Properties

Compound Name(4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one
PubChem CID146048104
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name(4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one
SMILESCOc1cc2cc(n1)NCC/C=C/c1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C31H38N4O3/c1-21(2)25-12-7-11-24(15-25)19-32-20-28(36)27-16-23-10-6-9-22(14-23)8-4-5-13-33-29-17-26(31(37)34-27)18-30(35-29)38-3/h4,6-12,14-15,17-18,21,27-28,32,36H,5,13,16,19-20H2,1-3H3,(H,33,35)(H,34,37)/b8-4+/t27-,28+/m0/s1
InChIKeyUEGXNBFEKQNYRF-RAJIUUKWSA-N
XLogP4.53
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-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

Related Compounds

(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
CID 69224554
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)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 46225198
2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide
CID 146048092
(4S)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225154
(4S)-4-[(1R)-1-hydroxy-2-[1-(3-propan-2-ylphenyl)ethylamino]ethyl]-19-methyl-11,16-dioxa-3,18-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 46225203
4-[2-(2-hydroxyethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 155518157
4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 155560747
4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 155567304
N-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methyl-3-phenylbenzamide
CID 166625984
(4S,13Z)-4-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-9-fluoro-19-methyl-11-oxa-3,16,18-triazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,13,17,19-heptaen-2-one
CID 87402218
(10S,12S)-12-[(1R)-2-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
CID 68846371
(S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-18-methoxy-15-methyl-3,15,17-triaza-tricyclo[14.3.1.1*6,10*]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
CID 69224459

Frequently Asked Questions

What is the IUPAC name of (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one?
The IUPAC name of (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one (CID 146048104) is (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one.
What is the SMILES notation for (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one?
The canonical SMILES for (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one is COc1cc2cc(n1)NCC/C=C/c1cccc(c1)C[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O.
What is the InChIKey of (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one?
The InChIKey is UEGXNBFEKQNYRF-RAJIUUKWSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-21(2)25-12-7-11-24(15-25)19-32-20-28(36)27-16-23-10-6-9-22(14-23)8-4-5-13-33-29-17-26(31(37)34-27)18-30(35-29)38-3/h4,6-12,14-15,17-18,21,27-28,32,36H,5,13,16,19-20H2,1-3H3,(H,33,35)(H,34,37)/b8-4+/t27-,28+/m0/s1.
What are the key properties of (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one?
(4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one has a molecular weight of 514.67 g/mol, XLogP of 4.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.16,10]henicosa-1(20),6(21),7,9,11,16,18-heptaen-2-one is sourced from PubChem (CID 146048104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).