4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C34H41N7O2 — CID 144802078

IUPAC4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6C[C@@](O)(c7ccccc7)C[C@@]6(C)C5)cccn4n3)cc2)CC1
InChIInChI=1S/C34H41N7O2/c1-33-22-34(43,25-8-5-4-6-9-25)20-26(33)21-40(23-33)29-10-7-17-41-30(29)36-32(37-41)35-27-13-11-24(12-14-27)31(42)39(3)28-15-18-38(2)19-16-28/h4-14,17,26,28,43H,15-16,18-23H2,1-3H3,(H,35,37)/t26-,33+,34+/m1/s1
InChIKeyRGYGRCZHQCDXAD-VECIQGBVSA-N
MW579.75 g/mol
LogP4.76
Rot. Bonds6

About 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 144802078) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID144802078
Molecular FormulaC34H41N7O2
Molecular Weight579.75 g/mol
Exact Mass579.33
IUPAC Name4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6C[C@@](O)(c7ccccc7)C[C@@]6(C)C5)cccn4n3)cc2)CC1
InChIInChI=1S/C34H41N7O2/c1-33-22-34(43,25-8-5-4-6-9-25)20-26(33)21-40(23-33)29-10-7-17-41-30(29)36-32(37-41)35-27-13-11-24(12-14-27)31(42)39(3)28-15-18-38(2)19-16-28/h4-14,17,26,28,43H,15-16,18-23H2,1-3H3,(H,35,37)/t26-,33+,34+/m1/s1
InChIKeyRGYGRCZHQCDXAD-VECIQGBVSA-N
XLogP4.76
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide 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

3-tert-Butyl-5-(2-hydroxypropan-2-yl)-N-{4-methyl-3-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]-pyrazol-1-yl]phenyl}benzamide
CID 89700164
US9873709, Example 1-267
CID 117940720
US9873709, Example 1-271
CID 130315644
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
3-(8-(6-(3-Tert-butylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526353
N-{2,4-Dimethyl-5-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-3-(2-hydroxypropan-2-yl)benzamide
CID 89699666
US9873709, Example 1-1
CID 117941083
US9873709, Example 1-30
CID 117950308
US9873709, Example 1-165
CID 117950376
US9873709, Example 1-164
CID 117950396
US9873709, Example 1-210
CID 117950521
US9873709, Example 1-117
CID 117950547

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 144802078) is 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6C[C@@](O)(c7ccccc7)C[C@@]6(C)C5)cccn4n3)cc2)CC1.
What is the InChIKey of 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is RGYGRCZHQCDXAD-VECIQGBVSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-33-22-34(43,25-8-5-4-6-9-25)20-26(33)21-40(23-33)29-10-7-17-41-30(29)36-32(37-41)35-27-13-11-24(12-14-27)31(42)39(3)28-15-18-38(2)19-16-28/h4-14,17,26,28,43H,15-16,18-23H2,1-3H3,(H,35,37)/t26-,33+,34+/m1/s1.
What are the key properties of 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 579.75 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(3aR,5S,6aS)-5-hydroxy-3a-methyl-5-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 144802078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).