N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide

C29H29N5O3 — CID 20948472

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(Cn3nc(-n4cccc4)c4c(C)cc(C)nc43)cc2)cc1OC
InChIInChI=1S/C29H29N5O3/c1-19-15-20(2)31-27-26(19)28(33-13-5-6-14-33)32-34(27)18-21-7-10-23(11-8-21)29(35)30-17-22-9-12-24(36-3)25(16-22)37-4/h5-16H,17-18H2,1-4H3,(H,30,35)
InChIKeyZTLKFTNKFKCFIY-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.83
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide (PubChem CID 20948472) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
PubChem CID20948472
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(Cn3nc(-n4cccc4)c4c(C)cc(C)nc43)cc2)cc1OC
InChIInChI=1S/C29H29N5O3/c1-19-15-20(2)31-27-26(19)28(33-13-5-6-14-33)32-34(27)18-21-7-10-23(11-8-21)29(35)30-17-22-9-12-24(36-3)25(16-22)37-4/h5-16H,17-18H2,1-4H3,(H,30,35)
InChIKeyZTLKFTNKFKCFIY-UHFFFAOYSA-N
XLogP4.83
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
CID 20948443
N-[(3-chlorophenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide
CID 20948440
2-(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]acetamide
CID 20948383
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
CID 107023018
N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762676
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 42581776
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
N-[(3,4-dimethoxyphenyl)methyl]-5,7-dimethyl-4-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 53168180
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 110793434
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 72713211

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide (CID 20948472) is N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(Cn3nc(-n4cccc4)c4c(C)cc(C)nc43)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
The InChIKey is ZTLKFTNKFKCFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-19-15-20(2)31-27-26(19)28(33-13-5-6-14-33)32-34(27)18-21-7-10-23(11-8-21)29(35)30-17-22-9-12-24(36-3)25(16-22)37-4/h5-16H,17-18H2,1-4H3,(H,30,35).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-[(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzamide is sourced from PubChem (CID 20948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).