N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide

C22H28N4O2 — CID 126418654

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1[nH]nc2c1COc1ccccc1-2
InChIInChI=1S/C22H28N4O2/c1-25(13-15-7-6-12-26-11-5-4-9-18(15)26)22(27)21-17-14-28-19-10-3-2-8-16(19)20(17)23-24-21/h2-3,8,10,15,18H,4-7,9,11-14H2,1H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyVJPYQZQXTDYNTI-YJBOKZPZSA-N
MW380.49 g/mol
LogP3.31
Rot. Bonds3

About N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide (PubChem CID 126418654) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
PubChem CID126418654
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1[nH]nc2c1COc1ccccc1-2
InChIInChI=1S/C22H28N4O2/c1-25(13-15-7-6-12-26-11-5-4-9-18(15)26)22(27)21-17-14-28-19-10-3-2-8-16(19)20(17)23-24-21/h2-3,8,10,15,18H,4-7,9,11-14H2,1H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyVJPYQZQXTDYNTI-YJBOKZPZSA-N
XLogP3.31
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide (CID 126418654) is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide is CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1[nH]nc2c1COc1ccccc1-2.
What is the InChIKey of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide?
The InChIKey is VJPYQZQXTDYNTI-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-25(13-15-7-6-12-26-11-5-4-9-18(15)26)22(27)21-17-14-28-19-10-3-2-8-16(19)20(17)23-24-21/h2-3,8,10,15,18H,4-7,9,11-14H2,1H3,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide?
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 126418654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).