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

C33H33ClN6O2 — CID 44534246

IUPAC8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride
SMILESCc1cnc(-c2ccc(NC(=O)N3CCc4cc5nccc(N6CCN7CCC[C@H]7C6)c5cc43)c3ccccc23)o1.Cl
InChIInChI=1S/C33H32N6O2.ClH/c1-21-19-35-32(41-21)26-8-9-28(25-7-3-2-6-24(25)26)36-33(40)39-14-11-22-17-29-27(18-31(22)39)30(10-12-34-29)38-16-15-37-13-4-5-23(37)20-38;/h2-3,6-10,12,17-19,23H,4-5,11,13-16,20H2,1H3,(H,36,40);1H/t23-;/m0./s1
InChIKeyFWCDNWAKGMSFMP-BQAIUKQQSA-N
MW581.12 g/mol
LogP6.65
Rot. Bonds3

About 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[4-(5-methyl-1,3-oxazol-2-yl)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-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride (PubChem CID 44534246) has the molecular formula C33H33ClN6O2 and a molecular weight of 581.12 g/mol. Its IUPAC name is 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[4-(5-methyl-1,3-oxazol-2-yl)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-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride
PubChem CID44534246
Molecular FormulaC33H33ClN6O2
Molecular Weight581.12 g/mol
Exact Mass580.24
IUPAC Name8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride
SMILESCc1cnc(-c2ccc(NC(=O)N3CCc4cc5nccc(N6CCN7CCC[C@H]7C6)c5cc43)c3ccccc23)o1.Cl
InChIInChI=1S/C33H32N6O2.ClH/c1-21-19-35-32(41-21)26-8-9-28(25-7-3-2-6-24(25)26)36-33(40)39-14-11-22-17-29-27(18-31(22)39)30(10-12-34-29)38-16-15-37-13-4-5-23(37)20-38;/h2-3,6-10,12,17-19,23H,4-5,11,13-16,20H2,1H3,(H,36,40);1H/t23-;/m0./s1
InChIKeyFWCDNWAKGMSFMP-BQAIUKQQSA-N
XLogP6.65
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[4-(5-methyl-1,3-oxazol-2-yl)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-[4-(5-methyl-1,3-oxazol-2-yl)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-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride (CID 44534246) is 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[4-(5-methyl-1,3-oxazol-2-yl)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-[4-(5-methyl-1,3-oxazol-2-yl)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-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride is Cc1cnc(-c2ccc(NC(=O)N3CCc4cc5nccc(N6CCN7CCC[C@H]7C6)c5cc43)c3ccccc23)o1.Cl.
What is the InChIKey of 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride?
The InChIKey is FWCDNWAKGMSFMP-BQAIUKQQSA-N. The full InChI is InChI=1S/C33H32N6O2.ClH/c1-21-19-35-32(41-21)26-8-9-28(25-7-3-2-6-24(25)26)36-33(40)39-14-11-22-17-29-27(18-31(22)39)30(10-12-34-29)38-16-15-37-13-4-5-23(37)20-38;/h2-3,6-10,12,17-19,23H,4-5,11,13-16,20H2,1H3,(H,36,40);1H/t23-;/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-[4-(5-methyl-1,3-oxazol-2-yl)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-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride has a molecular weight of 581.12 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-[4-(5-methyl-1,3-oxazol-2-yl)naphthalen-1-yl]-2,3-dihydropyrrolo[2,3-g]quinoline-1-carboxamide;hydrochloride is sourced from PubChem (CID 44534246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).