(3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C26H29F2N3O2 — CID 134829798

About (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 134829798) has the molecular formula C26H29F2N3O2 and a molecular weight of 453.53 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
• PubChem CID: 134829798
• Molecular Formula: C26H29F2N3O2
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.22
• IUPAC Name: (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
• SMILES: CN1c2ccc(C3=CCCCC3)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2cc(F)ccc2F)[C@H]1CO
• InChI: InChI=1S/C26H29F2N3O2/c1-30-23-10-7-17(16-5-3-2-4-6-16)13-20(23)25-19(24(30)15-32)11-12-31(25)26(33)29-22-14-18(27)8-9-21(22)28/h5,7-10,13-14,19,24-25,32H,2-4,6,11-12,15H2,1H3,(H,29,33)/t19-,24+,25-/m0/s1
• InChIKey: PCTMECUMRLYFMY-OWAUWMPXSA-N
• XLogP: 5.33
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?

The IUPAC name of (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 134829798) is (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

What is the SMILES notation for (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?

The canonical SMILES for (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CN1c2ccc(C3=CCCCC3)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2cc(F)ccc2F)[C@H]1CO.

What is the InChIKey of (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?

The InChIKey is PCTMECUMRLYFMY-OWAUWMPXSA-N. The full InChI is InChI=1S/C26H29F2N3O2/c1-30-23-10-7-17(16-5-3-2-4-6-16)13-20(23)25-19(24(30)15-32)11-12-31(25)26(33)29-22-14-18(27)8-9-21(22)28/h5,7-10,13-14,19,24-25,32H,2-4,6,11-12,15H2,1H3,(H,29,33)/t19-,24+,25-/m0/s1.

What are the key properties of (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?

(3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-8-(cyclohexen-1-yl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 134829798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).