(1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

C31H36N4O4 — CID 122492483

IUPAC(1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESCc1ncc(-c2ccc(CCNC(=O)c3ccc4c(c3O)[C@@]35CCCC[C@@]3(O)[C@@H](C4)N(C)CC5)cc2)c(=O)[nH]1
InChIInChI=1S/C31H36N4O4/c1-19-33-18-24(29(38)34-19)21-7-5-20(6-8-21)11-15-32-28(37)23-10-9-22-17-25-31(39)13-4-3-12-30(31,14-16-35(25)2)26(22)27(23)36/h5-10,18,25,36,39H,3-4,11-17H2,1-2H3,(H,32,37)(H,33,34,38)/t25-,30+,31-/m1/s1
InChIKeyRXCVDCUEKKBSLI-SDDUWZMOSA-N
MW528.65 g/mol
LogP3.23
Rot. Bonds5

About (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

(1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 122492483) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
PubChem CID122492483
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name(1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESCc1ncc(-c2ccc(CCNC(=O)c3ccc4c(c3O)[C@@]35CCCC[C@@]3(O)[C@@H](C4)N(C)CC5)cc2)c(=O)[nH]1
InChIInChI=1S/C31H36N4O4/c1-19-33-18-24(29(38)34-19)21-7-5-20(6-8-21)11-15-32-28(37)23-10-9-22-17-25-31(39)13-4-3-12-30(31,14-16-35(25)2)26(22)27(23)36/h5-10,18,25,36,39H,3-4,11-17H2,1-2H3,(H,32,37)(H,33,34,38)/t25-,30+,31-/m1/s1
InChIKeyRXCVDCUEKKBSLI-SDDUWZMOSA-N
XLogP3.23
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide 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

(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-N-[2-[4-(2-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 131966860
(1R,9R,10S)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 89344278
4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 123330893
(1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 131966850
(4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 71150012
19-(cyclopropylmethyl)-3,10-dihydroxy-N-[2-[4-(4-propan-2-yloxyphenyl)phenyl]ethyl]-14-oxa-19-azapentacyclo[7.7.3.01,10.02,7.013,15]nonadeca-2(7),3,5-triene-4-carboxamide
CID 123939444
(1S,9R,13R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 121296940
(1S,9R,10R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 154429033
(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(3-oxocyclohexa-1,5-dien-1-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 122492495
3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 123313329
(4R,7aR,12bS)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 71150177
(1R,4R,5R)-5,12-dihydroxy-8-oxo-N-[2-[4-(2-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]pentacyclo[8.7.0.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-13-carboxamide
CID 129172840

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 122492483) is (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is Cc1ncc(-c2ccc(CCNC(=O)c3ccc4c(c3O)[C@@]35CCCC[C@@]3(O)[C@@H](C4)N(C)CC5)cc2)c(=O)[nH]1.
What is the InChIKey of (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is RXCVDCUEKKBSLI-SDDUWZMOSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-19-33-18-24(29(38)34-19)21-7-5-20(6-8-21)11-15-32-28(37)23-10-9-22-17-25-31(39)13-4-3-12-30(31,14-16-35(25)2)26(22)27(23)36/h5-10,18,25,36,39H,3-4,11-17H2,1-2H3,(H,32,37)(H,33,34,38)/t25-,30+,31-/m1/s1.
What are the key properties of (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
(1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 122492483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).