(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

C30H29N3O5 — CID 129172840

IUPAC(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
SMILESO=C1CC[C@@]2(O)[C@@H]3CC[C@@]34Cc3ccc(C(=O)NCCc5ccc(-c6cnc(=O)[nH]c6)cc5)c(O)c3C42C1
InChIInChI=1S/C30H29N3O5/c34-21-7-11-30(38)23-8-10-28(23)13-19-5-6-22(25(35)24(19)29(28,30)14-21)26(36)31-12-9-17-1-3-18(4-2-17)20-15-32-27(37)33-16-20/h1-6,15-16,23,35,38H,7-14H2,(H,31,36)(H,32,33,37)/t23-,28-,29?,30-/m1/s1
InChIKeyHSFZBXHYKVLPRR-PSNOWOQKSA-N
MW511.58 g/mol
LogP2.80
Rot. Bonds5

About (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

(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 (PubChem CID 129172840) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129172840
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name(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
SMILESO=C1CC[C@@]2(O)[C@@H]3CC[C@@]34Cc3ccc(C(=O)NCCc5ccc(-c6cnc(=O)[nH]c6)cc5)c(O)c3C42C1
InChIInChI=1S/C30H29N3O5/c34-21-7-11-30(38)23-8-10-28(23)13-19-5-6-22(25(35)24(19)29(28,30)14-21)26(36)31-12-9-17-1-3-18(4-2-17)20-15-32-27(37)33-16-20/h1-6,15-16,23,35,38H,7-14H2,(H,31,36)(H,32,33,37)/t23-,28-,29?,30-/m1/s1
InChIKeyHSFZBXHYKVLPRR-PSNOWOQKSA-N
XLogP2.80
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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
(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
3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 123198612
(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
(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 122546100
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
(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
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
N-[2-[4-[(Z)-1,3-diamino-3-oxoprop-1-en-2-yl]phenyl]ethyl]-3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylbenzamide
CID 144501700
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC[C@@]2(O)[C@@H]3CC[C@@]34Cc3ccc(C(=O)NCCc5ccc(-c6cnc(=O)[nH]c6)cc5)c(O)c3C42C1.
What is the InChIKey of (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?
The InChIKey is HSFZBXHYKVLPRR-PSNOWOQKSA-N. The full InChI is InChI=1S/C30H29N3O5/c34-21-7-11-30(38)23-8-10-28(23)13-19-5-6-22(25(35)24(19)29(28,30)14-21)26(36)31-12-9-17-1-3-18(4-2-17)20-15-32-27(37)33-16-20/h1-6,15-16,23,35,38H,7-14H2,(H,31,36)(H,32,33,37)/t23-,28-,29?,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129172840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).