(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

C27H32N2O3 — CID 139562331

IUPAC(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESO=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5C3(CCN4CCCc3ccccc3)C[C@@H]2N1
InChIInChI=1S/C27H32N2O3/c30-21-9-8-19-13-24-27(32)16-20-14-25(31)28-23(20)17-26(27,22(19)15-21)10-12-29(24)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,23-24,30,32H,4,7,10-14,16-17H2,(H,28,31)/t20-,23+,24-,26?,27-/m1/s1
InChIKeyMGZATFHTBUPEFS-JVLAGBLOSA-N
MW432.56 g/mol
LogP2.92
Rot. Bonds4

About (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (PubChem CID 139562331) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.

Molecular Properties

Compound Name(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
PubChem CID139562331
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESO=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5C3(CCN4CCCc3ccccc3)C[C@@H]2N1
InChIInChI=1S/C27H32N2O3/c30-21-9-8-19-13-24-27(32)16-20-14-25(31)28-23(20)17-26(27,22(19)15-21)10-12-29(24)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,23-24,30,32H,4,7,10-14,16-17H2,(H,28,31)/t20-,23+,24-,26?,27-/m1/s1
InChIKeyMGZATFHTBUPEFS-JVLAGBLOSA-N
XLogP2.92
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-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

12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300
(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679096
(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
CID 121389032
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1R,9R,10S,12R,13R)-12-(benzylamino)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol;bis(2,2,2-trifluoroacetic acid)
CID 162324639
N-[(1R,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]benzenesulfonamide
CID 118198039
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
CID 77106554
N-[[(1R,9R,10S,13S)-4-hydroxy-17-(2-phenylethyl)-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]benzamide
CID 53318759
(1S,9R,10S,12R)-N-[2-(4-chlorophenyl)ethyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699223
[(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 126694692
(1S,9R,10S,12R)-N-[(3-chlorophenyl)methyl]-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699245

Frequently Asked Questions

What is the IUPAC name of (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The IUPAC name of (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (CID 139562331) is (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.
What is the SMILES notation for (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The canonical SMILES for (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is O=C1C[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5C3(CCN4CCCc3ccccc3)C[C@@H]2N1.
What is the InChIKey of (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The InChIKey is MGZATFHTBUPEFS-JVLAGBLOSA-N. The full InChI is InChI=1S/C27H32N2O3/c30-21-9-8-19-13-24-27(32)16-20-14-25(31)28-23(20)17-26(27,22(19)15-21)10-12-29(24)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,23-24,30,32H,4,7,10-14,16-17H2,(H,28,31)/t20-,23+,24-,26?,27-/m1/s1.
What are the key properties of (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
(3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one has a molecular weight of 432.56 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,9S,10R)-9,15-dihydroxy-20-(3-phenylpropyl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is sourced from PubChem (CID 139562331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).