N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane

C30H35N7O2 — CID 158906836

IUPACN-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane
SMILESC.CC1c2[nH]nc(NC(=O)c3ccc4ccccc4n3)c2CN1C(=O)N1CCN(C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H31N7O2.CH4/c1-19-26-23(27(33-32-26)31-28(37)25-13-12-21-10-6-7-11-24(21)30-25)18-36(19)29(38)35-15-14-34(2)17-22(35)16-20-8-4-3-5-9-20;/h3-13,19,22H,14-18H2,1-2H3,(H2,31,32,33,37);1H4/t19?,22-;/m0./s1
InChIKeyJGDMSZNOZMIPNF-AWGHRKLTSA-N
MW525.66 g/mol
LogP4.70
Rot. Bonds4

About N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane

N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane (PubChem CID 158906836) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane.

Molecular Properties

Compound NameN-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane
PubChem CID158906836
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC NameN-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane
SMILESC.CC1c2[nH]nc(NC(=O)c3ccc4ccccc4n3)c2CN1C(=O)N1CCN(C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H31N7O2.CH4/c1-19-26-23(27(33-32-26)31-28(37)25-13-12-21-10-6-7-11-24(21)30-25)18-36(19)29(38)35-15-14-34(2)17-22(35)16-20-8-4-3-5-9-20;/h3-13,19,22H,14-18H2,1-2H3,(H2,31,32,33,37);1H4/t19?,22-;/m0./s1
InChIKeyJGDMSZNOZMIPNF-AWGHRKLTSA-N
XLogP4.70
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane with MolForge

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Related Compounds

N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 59508363
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide;methane
CID 91970558
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-2-carboxamide
CID 55663087
N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-2-carboxamide
CID 51073449
3-(2-benzyl-4-methylpiperazine-1-carbonyl)-2H-2,7-naphthyridin-1-one
CID 166278482
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]quinoline-2-carboxamide
CID 30336602
2-benzyl-1,4,7-trimethyl-1,4,7-triazonane
CID 19975076
[(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 159163716
N-(4-methylpyrazolidin-3-yl)quinoline-2-carboxamide
CID 134068357
N-(1-benzyl-2-oxopyrrolidin-3-yl)quinoline-2-carboxamide
CID 51127250
N-[(2S)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 70082091
N-(3,5-dimethyl-1H-pyrazol-4-yl)quinoline-2-carboxamide
CID 43546417

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane?
The IUPAC name of N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane (CID 158906836) is N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane.
What is the SMILES notation for N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane?
The canonical SMILES for N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane is C.CC1c2[nH]nc(NC(=O)c3ccc4ccccc4n3)c2CN1C(=O)N1CCN(C)C[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane?
The InChIKey is JGDMSZNOZMIPNF-AWGHRKLTSA-N. The full InChI is InChI=1S/C29H31N7O2.CH4/c1-19-26-23(27(33-32-26)31-28(37)25-13-12-21-10-6-7-11-24(21)30-25)18-36(19)29(38)35-15-14-34(2)17-22(35)16-20-8-4-3-5-9-20;/h3-13,19,22H,14-18H2,1-2H3,(H2,31,32,33,37);1H4/t19?,22-;/m0./s1.
What are the key properties of N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane?
N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane has a molecular weight of 525.66 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane is sourced from PubChem (CID 158906836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).