5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one

C26H26N4O2 — CID 87519914

IUPAC5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one
SMILESO=N[C@H]1CCCC[C@@H]1N1Cc2c(cc(Cc3ccc(C4CC4)nc3)c3cccnc23)C1=O
InChIInChI=1S/C26H26N4O2/c31-26-20-13-18(12-16-7-10-22(28-14-16)17-8-9-17)19-4-3-11-27-25(19)21(20)15-30(26)24-6-2-1-5-23(24)29-32/h3-4,7,10-11,13-14,17,23-24H,1-2,5-6,8-9,12,15H2/t23-,24-/m0/s1
InChIKeyVPXHNTDNBLQVAN-ZEQRLZLVSA-N
MW426.52 g/mol
LogP5.13
Rot. Bonds5

About 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one

5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one (PubChem CID 87519914) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one.

Molecular Properties

Compound Name5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one
PubChem CID87519914
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one
SMILESO=N[C@H]1CCCC[C@@H]1N1Cc2c(cc(Cc3ccc(C4CC4)nc3)c3cccnc23)C1=O
InChIInChI=1S/C26H26N4O2/c31-26-20-13-18(12-16-7-10-22(28-14-16)17-8-9-17)19-4-3-11-27-25(19)21(20)15-30(26)24-6-2-1-5-23(24)29-32/h3-4,7,10-11,13-14,17,23-24H,1-2,5-6,8-9,12,15H2/t23-,24-/m0/s1
InChIKeyVPXHNTDNBLQVAN-ZEQRLZLVSA-N
XLogP5.13
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one?
The IUPAC name of 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one (CID 87519914) is 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one.
What is the SMILES notation for 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one?
The canonical SMILES for 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one is O=N[C@H]1CCCC[C@@H]1N1Cc2c(cc(Cc3ccc(C4CC4)nc3)c3cccnc23)C1=O.
What is the InChIKey of 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one?
The InChIKey is VPXHNTDNBLQVAN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-26-20-13-18(12-16-7-10-22(28-14-16)17-8-9-17)19-4-3-11-27-25(19)21(20)15-30(26)24-6-2-1-5-23(24)29-32/h3-4,7,10-11,13-14,17,23-24H,1-2,5-6,8-9,12,15H2/t23-,24-/m0/s1.
What are the key properties of 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one?
5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one has a molecular weight of 426.52 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-cyclopropyl-3-pyridinyl)methyl]-8-[(1S,2S)-2-nitrosocyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one is sourced from PubChem (CID 87519914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).