(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

C23H30N2O3 — CID 121389037

IUPAC(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H]1CC(=O)N[C@H]1C3
InChIInChI=1S/C23H30N2O3/c1-28-17-5-4-15-8-20-23(27)11-16-9-21(26)24-19(16)12-22(23,18(15)10-17)6-7-25(20)13-14-2-3-14/h4-5,10,14,16,19-20,27H,2-3,6-9,11-13H2,1H3,(H,24,26)/t16-,19+,20-,22-,23-/m1/s1
InChIKeyPNHRLHYXJJHZOE-UUIKSIEQSA-N
MW382.50 g/mol
LogP2.00
Rot. Bonds3

About (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one

(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (PubChem CID 121389037) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one.

Molecular Properties

Compound Name(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
PubChem CID121389037
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H]1CC(=O)N[C@H]1C3
InChIInChI=1S/C23H30N2O3/c1-28-17-5-4-15-8-20-23(27)11-16-9-21(26)24-19(16)12-22(23,18(15)10-17)6-7-25(20)13-14-2-3-14/h4-5,10,14,16,19-20,27H,2-3,6-9,11-13H2,1H3,(H,24,26)/t16-,19+,20-,22-,23-/m1/s1
InChIKeyPNHRLHYXJJHZOE-UUIKSIEQSA-N
XLogP2.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-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

N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3-methoxyphenyl)acetamide
CID 24822300
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]hexanamide
CID 44589074
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-phenylacetamide
CID 53320079
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-phenylpropanamide
CID 53320080
(6R,6aS,7aS,10aS,11aR)-14-(cyclopropylmethyl)-10-ethyl-2,6a-dihydroxy-5,6,6a,7,7a,8,10a,11-octahydro-6,11a-(epiminoethano)-naphtho[2,1-f]indol-9(10H)-one
CID 121389042
(6R,6aS,7aS,10aS,11aR)-14-(cyclopropylmethyl)-2,6a-dihydroxy-5,6,6a,7,7a,8,10a,11-octahydro-6,11a-(epiminoethano)naphtho[2,1-f]indol-9(10H)-one
CID 121389092
(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
CID 77106750
(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 77106752
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 77107353
(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid
CID 90255675
N-(cyclopropylmethyl)-2-[(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 90256251
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228344

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The IUPAC name of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one (CID 121389037) is (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-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 (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The canonical SMILES for (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H]1CC(=O)N[C@H]1C3.
What is the InChIKey of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
The InChIKey is PNHRLHYXJJHZOE-UUIKSIEQSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-28-17-5-4-15-8-20-23(27)11-16-9-21(26)24-19(16)12-22(23,18(15)10-17)6-7-25(20)13-14-2-3-14/h4-5,10,14,16,19-20,27H,2-3,6-9,11-13H2,1H3,(H,24,26)/t16-,19+,20-,22-,23-/m1/s1.
What are the key properties of (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one?
(1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-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 382.50 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9S,10R)-20-(cyclopropylmethyl)-9-hydroxy-15-methoxy-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 121389037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).