8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride

C35H35ClN6O — CID 44534248

IUPAC8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride
SMILESCc1cccc(-c2cccc3c(NC(=O)N4CCc5cc6nccc(N7CCN8CCC[C@H]8C7)c6cc54)cccc23)n1.Cl
InChIInChI=1S/C35H34N6O.ClH/c1-23-6-2-11-30(37-23)27-9-3-10-28-26(27)8-4-12-31(28)38-35(42)41-17-14-24-20-32-29(21-34(24)41)33(13-15-36-32)40-19-18-39-16-5-7-25(39)22-40;/h2-4,6,8-13,15,20-21,25H,5,7,14,16-19,22H2,1H3,(H,38,42);1H/t25-;/m0./s1
InChIKeyHCXOXTNBDHWFRO-UQIIZPHYSA-N
MW591.16 g/mol
LogP7.06
Rot. Bonds3

About 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride

8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride (PubChem CID 44534248) has the molecular formula C35H35ClN6O and a molecular weight of 591.16 g/mol. Its IUPAC name is 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride
PubChem CID44534248
Molecular FormulaC35H35ClN6O
Molecular Weight591.16 g/mol
Exact Mass590.26
IUPAC Name8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride
SMILESCc1cccc(-c2cccc3c(NC(=O)N4CCc5cc6nccc(N7CCN8CCC[C@H]8C7)c6cc54)cccc23)n1.Cl
InChIInChI=1S/C35H34N6O.ClH/c1-23-6-2-11-30(37-23)27-9-3-10-28-26(27)8-4-12-31(28)38-35(42)41-17-14-24-20-32-29(21-34(24)41)33(13-15-36-32)40-19-18-39-16-5-7-25(39)22-40;/h2-4,6,8-13,15,20-21,25H,5,7,14,16-19,22H2,1H3,(H,38,42);1H/t25-;/m0./s1
InChIKeyHCXOXTNBDHWFRO-UQIIZPHYSA-N
XLogP7.06
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride?
The IUPAC name of 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride (CID 44534248) is 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride.
What is the SMILES notation for 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride?
The canonical SMILES for 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride is Cc1cccc(-c2cccc3c(NC(=O)N4CCc5cc6nccc(N7CCN8CCC[C@H]8C7)c6cc54)cccc23)n1.Cl.
What is the InChIKey of 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride?
The InChIKey is HCXOXTNBDHWFRO-UQIIZPHYSA-N. The full InChI is InChI=1S/C35H34N6O.ClH/c1-23-6-2-11-30(37-23)27-9-3-10-28-26(27)8-4-12-31(28)38-35(42)41-17-14-24-20-32-29(21-34(24)41)33(13-15-36-32)40-19-18-39-16-5-7-25(39)22-40;/h2-4,6,8-13,15,20-21,25H,5,7,14,16-19,22H2,1H3,(H,38,42);1H/t25-;/m0./s1.
What are the key properties of 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride?
8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride has a molecular weight of 591.16 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[5-(6-methyl-2-pyridinyl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride is sourced from PubChem (CID 44534248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).