N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide

C27H34N6O3 — CID 26316917

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c3C)n2)c1
InChIInChI=1S/C27H34N6O3/c1-18-22(26(34)29-16-19-7-6-14-32-13-5-4-8-24(19)32)17-30-33(18)27-28-12-11-23(31-27)21-15-20(35-2)9-10-25(21)36-3/h9-12,15,17,19,24H,4-8,13-14,16H2,1-3H3,(H,29,34)/t19-,24+/m0/s1
InChIKeyVBCMZSJFIAZTDW-YADARESESA-N
MW490.61 g/mol
LogP3.65
Rot. Bonds7

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide (PubChem CID 26316917) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
PubChem CID26316917
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c3C)n2)c1
InChIInChI=1S/C27H34N6O3/c1-18-22(26(34)29-16-19-7-6-14-32-13-5-4-8-24(19)32)17-30-33(18)27-28-12-11-23(31-27)21-15-20(35-2)9-10-25(21)36-3/h9-12,15,17,19,24H,4-8,13-14,16H2,1-3H3,(H,29,34)/t19-,24+/m0/s1
InChIKeyVBCMZSJFIAZTDW-YADARESESA-N
XLogP3.65
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91636886
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 100905771
1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 42172187
1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 42166080
ethyl 3-[[1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl]amino]propanoate
CID 42167362
5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 42423261
5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 42480683
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 124861701
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-1-methylindole-3-carboxamide
CID 125413823
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 100906393
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 99995885
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 162844227

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide (CID 26316917) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide is COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c3C)n2)c1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The InChIKey is VBCMZSJFIAZTDW-YADARESESA-N. The full InChI is InChI=1S/C27H34N6O3/c1-18-22(26(34)29-16-19-7-6-14-32-13-5-4-8-24(19)32)17-30-33(18)27-28-12-11-23(31-27)21-15-20(35-2)9-10-25(21)36-3/h9-12,15,17,19,24H,4-8,13-14,16H2,1-3H3,(H,29,34)/t19-,24+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 26316917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).