[(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride

C23H30ClN3O2 — CID 67150457

IUPAC[(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride
SMILESCc1occc1[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1N.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-14-15(11-13-28-14)21-18-10-12-26(23(27)16-6-2-4-8-19(16)24)22(18)17-7-3-5-9-20(17)25-21;/h3,5,7,9,11,13,16,18-19,21-22,25H,2,4,6,8,10,12,24H2,1H3;1H/t16-,18+,19+,21-,22-;/m0./s1
InChIKeyZHRQJQUFIWNNMO-DQPJJEPZSA-N
MW415.97 g/mol
LogP4.58
Rot. Bonds2

About [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride

[(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride (PubChem CID 67150457) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride
PubChem CID67150457
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name[(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride
SMILESCc1occc1[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1N.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-14-15(11-13-28-14)21-18-10-12-26(23(27)16-6-2-4-8-19(16)24)22(18)17-7-3-5-9-20(17)25-21;/h3,5,7,9,11,13,16,18-19,21-22,25H,2,4,6,8,10,12,24H2,1H3;1H/t16-,18+,19+,21-,22-;/m0./s1
InChIKeyZHRQJQUFIWNNMO-DQPJJEPZSA-N
XLogP4.58
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride?
The IUPAC name of [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride (CID 67150457) is [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride?
The canonical SMILES for [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride is Cc1occc1[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1N.Cl.
What is the InChIKey of [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride?
The InChIKey is ZHRQJQUFIWNNMO-DQPJJEPZSA-N. The full InChI is InChI=1S/C23H29N3O2.ClH/c1-14-15(11-13-28-14)21-18-10-12-26(23(27)16-6-2-4-8-19(16)24)22(18)17-7-3-5-9-20(17)25-21;/h3,5,7,9,11,13,16,18-19,21-22,25H,2,4,6,8,10,12,24H2,1H3;1H/t16-,18+,19+,21-,22-;/m0./s1.
What are the key properties of [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride?
[(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-[(1S,2R)-2-aminocyclohexyl]methanone;hydrochloride is sourced from PubChem (CID 67150457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).