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

C28H34N6O2 — CID 42397647

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c3C)ncc1CC2
InChIInChI=1S/C28H34N6O2/c1-18-24(27(35)29-15-20-6-5-13-33-12-4-3-7-25(20)33)17-31-34(18)28-30-16-21-9-8-19-10-11-22(36-2)14-23(19)26(21)32-28/h10-11,14,16-17,20,25H,3-9,12-13,15H2,1-2H3,(H,29,35)/t20-,25+/m0/s1
InChIKeyGJRDFXFOPMBOCD-NBGIEHNGSA-N
MW486.62 g/mol
LogP3.74
Rot. Bonds5

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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide (PubChem CID 42397647) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-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-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide
PubChem CID42397647
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c3C)ncc1CC2
InChIInChI=1S/C28H34N6O2/c1-18-24(27(35)29-15-20-6-5-13-33-12-4-3-7-25(20)33)17-31-34(18)28-30-16-21-9-8-19-10-11-22(36-2)14-23(19)26(21)32-28/h10-11,14,16-17,20,25H,3-9,12-13,15H2,1-2H3,(H,29,35)/t20-,25+/m0/s1
InChIKeyGJRDFXFOPMBOCD-NBGIEHNGSA-N
XLogP3.74
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(6-methoxynaphthalen-2-yl)methyl]pyrazole-4-carboxamide
CID 58081299
US8735386, III-106*
CID 68059783
US8735386, III-54
CID 68059788
3-methoxy-4-[[8-methyl-9-(2-methylphenyl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 68059977
3-methoxy-4-[[8-methyl-9-(oxan-4-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 68059986
US8735386, III-53
CID 68272283
2-[4-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137049121
US11613527, Example 6
CID 162779154
US11613527, Example 12
CID 162779175
US11613527, Example 4
CID 162779180
US11613527, Example 29
CID 162779191
1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[(1-piperidin-1-ylcyclopentyl)methyl]pyrazole-4-carboxamide
CID 42419051

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-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-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-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide (CID 42397647) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-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-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-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-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide is COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c3C)ncc1CC2.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide?
The InChIKey is GJRDFXFOPMBOCD-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-18-24(27(35)29-15-20-6-5-13-33-12-4-3-7-25(20)33)17-31-34(18)28-30-16-21-9-8-19-10-11-22(36-2)14-23(19)26(21)32-28/h10-11,14,16-17,20,25H,3-9,12-13,15H2,1-2H3,(H,29,35)/t20-,25+/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-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 42397647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).