N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride

C28H31ClN4O4 — CID 66893032

IUPACN-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
SMILESCOc1c(C(=O)N[C@H]2CCCC[C@@H]2N)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.Cl
InChIInChI=1S/C28H30N4O4.ClH/c1-31-24-18-12-6-9-15-21(18)32(16-22(33)17-10-4-3-5-11-17)28(35)23(24)26(36-2)25(31)27(34)30-20-14-8-7-13-19(20)29;/h3-6,9-12,15,19-20H,7-8,13-14,16,29H2,1-2H3,(H,30,34);1H/t19-,20-;/m0./s1
InChIKeyRAKGZBQLNQLCCB-FKLPMGAJSA-N
MW523.03 g/mol
LogP3.81
Rot. Bonds6

About N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride

N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride (PubChem CID 66893032) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
PubChem CID66893032
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC NameN-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride
SMILESCOc1c(C(=O)N[C@H]2CCCC[C@@H]2N)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.Cl
InChIInChI=1S/C28H30N4O4.ClH/c1-31-24-18-12-6-9-15-21(18)32(16-22(33)17-10-4-3-5-11-17)28(35)23(24)26(36-2)25(31)27(34)30-20-14-8-7-13-19(20)29;/h3-6,9-12,15,19-20H,7-8,13-14,16,29H2,1-2H3,(H,30,34);1H/t19-,20-;/m0./s1
InChIKeyRAKGZBQLNQLCCB-FKLPMGAJSA-N
XLogP3.81
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride?
The IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride (CID 66893032) is N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride is COc1c(C(=O)N[C@H]2CCCC[C@@H]2N)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.Cl.
What is the InChIKey of N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride?
The InChIKey is RAKGZBQLNQLCCB-FKLPMGAJSA-N. The full InChI is InChI=1S/C28H30N4O4.ClH/c1-31-24-18-12-6-9-15-21(18)32(16-22(33)17-10-4-3-5-11-17)28(35)23(24)26(36-2)25(31)27(34)30-20-14-8-7-13-19(20)29;/h3-6,9-12,15,19-20H,7-8,13-14,16,29H2,1-2H3,(H,30,34);1H/t19-,20-;/m0./s1.
What are the key properties of N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride?
N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride has a molecular weight of 523.03 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-aminocyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide;hydrochloride is sourced from PubChem (CID 66893032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).