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

C22H30N4O3 — CID 124861701

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)[nH]n2)c(OC)c1
InChIInChI=1S/C22H30N4O3/c1-28-16-8-9-17(21(12-16)29-2)18-13-19(25-24-18)22(27)23-14-15-6-5-11-26-10-4-3-7-20(15)26/h8-9,12-13,15,20H,3-7,10-11,14H2,1-2H3,(H,23,27)(H,24,25)/t15-,20+/m1/s1
InChIKeyJBAUCMXNUUTCRS-QRWLVFNGSA-N
MW398.51 g/mol
LogP3.09
Rot. Bonds6

About 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

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 (PubChem CID 124861701) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID124861701
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)[nH]n2)c(OC)c1
InChIInChI=1S/C22H30N4O3/c1-28-16-8-9-17(21(12-16)29-2)18-13-19(25-24-18)22(27)23-14-15-6-5-11-26-10-4-3-7-20(15)26/h8-9,12-13,15,20H,3-7,10-11,14H2,1-2H3,(H,23,27)(H,24,25)/t15-,20+/m1/s1
InChIKeyJBAUCMXNUUTCRS-QRWLVFNGSA-N
XLogP3.09
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 125402338
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 100818453
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 125387938
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4,7-dimethoxy-1H-indole-2-carboxamide
CID 162960612
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6-dimethoxy-1H-indole-2-carboxamide
CID 91636949
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-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110876784
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-[[(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
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100906200
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
3-(2,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46920273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)[nH]n2)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is JBAUCMXNUUTCRS-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-28-16-8-9-17(21(12-16)29-2)18-13-19(25-24-18)22(27)23-14-15-6-5-11-26-10-4-3-7-20(15)26/h8-9,12-13,15,20H,3-7,10-11,14H2,1-2H3,(H,23,27)(H,24,25)/t15-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 398.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124861701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).