(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

C30H34N4O5 — CID 131966860

IUPAC(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
SMILESCN1CC[C@]23CC(O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4cnc(=O)[nH]c4)cc2)c(O)c13
InChIInChI=1S/C30H34N4O5/c1-34-13-11-29-15-22(35)8-10-30(29,39)24(34)14-20-6-7-23(26(36)25(20)29)27(37)31-12-9-18-2-4-19(5-3-18)21-16-32-28(38)33-17-21/h2-7,16-17,22,24,35-36,39H,8-15H2,1H3,(H,31,37)(H,32,33,38)/t22?,24-,29-,30-/m1/s1
InChIKeyZVGGGKZGRHDHRZ-RECZMMPESA-N
MW530.63 g/mol
LogP1.89
Rot. Bonds5

About (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

(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 (PubChem CID 131966860) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131966860
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name(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
SMILESCN1CC[C@]23CC(O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4cnc(=O)[nH]c4)cc2)c(O)c13
InChIInChI=1S/C30H34N4O5/c1-34-13-11-29-15-22(35)8-10-30(29,39)24(34)14-20-6-7-23(26(36)25(20)29)27(37)31-12-9-18-2-4-19(5-3-18)21-16-32-28(38)33-17-21/h2-7,16-17,22,24,35-36,39H,8-15H2,1H3,(H,31,37)(H,32,33,38)/t22?,24-,29-,30-/m1/s1
InChIKeyZVGGGKZGRHDHRZ-RECZMMPESA-N
XLogP1.89
TPSA138.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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,10S,13S)-17-(cyclobutylmethyl)-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol;1-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanone
CID 91485733
(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
(9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291602
(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
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@]23CC(O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4cnc(=O)[nH]c4)cc2)c(O)c13.
What is the InChIKey of (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?
The InChIKey is ZVGGGKZGRHDHRZ-RECZMMPESA-N. The full InChI is InChI=1S/C30H34N4O5/c1-34-13-11-29-15-22(35)8-10-30(29,39)24(34)14-20-6-7-23(26(36)25(20)29)27(37)31-12-9-18-2-4-19(5-3-18)21-16-32-28(38)33-17-21/h2-7,16-17,22,24,35-36,39H,8-15H2,1H3,(H,31,37)(H,32,33,38)/t22?,24-,29-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.63 g/mol, XLogP of 1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131966860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).