1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide

C36H33N7O7 — CID 154804660

IUPAC1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-n2nc(C)c3c2C=C2Oc4c(-c5ccc6c(=O)[nH]c(N7CCC(C(N)=O)CC7)nc6n5)c(O)c(C)c(O)c4[C@@]2(C)C3=O)cc1
InChIInChI=1S/C36H33N7O7/c1-16-28(44)26(22-10-9-21-33(38-22)39-35(40-34(21)48)42-13-11-18(12-14-42)32(37)47)30-27(29(16)45)36(3)24(50-30)15-23-25(31(36)46)17(2)41-43(23)19-5-7-20(49-4)8-6-19/h5-10,15,18,44-45H,11-14H2,1-4H3,(H2,37,47)(H,38,39,40,48)/t36-/m0/s1
InChIKeyOEDNJCXAGOXVND-BHVANESWSA-N
MW675.70 g/mol
LogP3.80
Rot. Bonds5

About 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide

1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 154804660) has the molecular formula C36H33N7O7 and a molecular weight of 675.70 g/mol. Its IUPAC name is 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID154804660
Molecular FormulaC36H33N7O7
Molecular Weight675.70 g/mol
Exact Mass675.24
IUPAC Name1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-n2nc(C)c3c2C=C2Oc4c(-c5ccc6c(=O)[nH]c(N7CCC(C(N)=O)CC7)nc6n5)c(O)c(C)c(O)c4[C@@]2(C)C3=O)cc1
InChIInChI=1S/C36H33N7O7/c1-16-28(44)26(22-10-9-21-33(38-22)39-35(40-34(21)48)42-13-11-18(12-14-42)32(37)47)30-27(29(16)45)36(3)24(50-30)15-23-25(31(36)46)17(2)41-43(23)19-5-7-20(49-4)8-6-19/h5-10,15,18,44-45H,11-14H2,1-4H3,(H2,37,47)(H,38,39,40,48)/t36-/m0/s1
InChIKeyOEDNJCXAGOXVND-BHVANESWSA-N
XLogP3.80
TPSA198.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.70
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

7-[5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 162968278
7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 154804651
7-(5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-phenyl-[1]benzofuro[3,2-f]indazol-8-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 163049572
1-[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 4032604
6-[4-(4-methoxybenzoyl)piperidin-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137268017
1-(6-methoxyquinazolin-4-yl)piperidine-4-carboxamide
CID 21002803
1-[4-(butanoylamino)-1-(4-methoxyphenyl)-3-methylpyrazol-5-yl]piperidine-4-carboxylic acid
CID 53213874
1-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxamide
CID 17052419
1-[2-(4-methoxyphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 67218664
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135532108

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 154804660) is 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide is COc1ccc(-n2nc(C)c3c2C=C2Oc4c(-c5ccc6c(=O)[nH]c(N7CCC(C(N)=O)CC7)nc6n5)c(O)c(C)c(O)c4[C@@]2(C)C3=O)cc1.
What is the InChIKey of 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is OEDNJCXAGOXVND-BHVANESWSA-N. The full InChI is InChI=1S/C36H33N7O7/c1-16-28(44)26(22-10-9-21-33(38-22)39-35(40-34(21)48)42-13-11-18(12-14-42)32(37)47)30-27(29(16)45)36(3)24(50-30)15-23-25(31(36)46)17(2)41-43(23)19-5-7-20(49-4)8-6-19/h5-10,15,18,44-45H,11-14H2,1-4H3,(H2,37,47)(H,38,39,40,48)/t36-/m0/s1.
What are the key properties of 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide?
1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 675.70 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(4aR)-5,7-dihydroxy-1-(4-methoxyphenyl)-3,4a,6-trimethyl-4-oxo-[1]benzofuro[3,2-f]indazol-8-yl]-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 154804660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).