(3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C26H30FN3O2 — CID 134829785

IUPAC(3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(C3=CCCCC3)cc2[C@H]2[C@H](CCN2C(=O)Nc2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C26H30FN3O2/c1-29-23-12-7-18(17-5-3-2-4-6-17)15-22(23)25-21(24(29)16-31)13-14-30(25)26(32)28-20-10-8-19(27)9-11-20/h5,7-12,15,21,24-25,31H,2-4,6,13-14,16H2,1H3,(H,28,32)/t21-,24+,25-/m1/s1
InChIKeyKGULNRRGRNBHOX-IEZKXTBUSA-N
MW435.54 g/mol
LogP5.19
Rot. Bonds3

About (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 134829785) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID134829785
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name(3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(C3=CCCCC3)cc2[C@H]2[C@H](CCN2C(=O)Nc2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C26H30FN3O2/c1-29-23-12-7-18(17-5-3-2-4-6-17)15-22(23)25-21(24(29)16-31)13-14-30(25)26(32)28-20-10-8-19(27)9-11-20/h5,7-12,15,21,24-25,31H,2-4,6,13-14,16H2,1H3,(H,28,32)/t21-,24+,25-/m1/s1
InChIKeyKGULNRRGRNBHOX-IEZKXTBUSA-N
XLogP5.19
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 134829785) is (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-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)Nc2ccc(F)cc2)[C@@H]1CO.
What is the InChIKey of (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is KGULNRRGRNBHOX-IEZKXTBUSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-29-23-12-7-18(17-5-3-2-4-6-17)15-22(23)25-21(24(29)16-31)13-14-30(25)26(32)28-20-10-8-19(27)9-11-20/h5,7-12,15,21,24-25,31H,2-4,6,13-14,16H2,1H3,(H,28,32)/t21-,24+,25-/m1/s1.
What are the key properties of (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 435.54 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 134829785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).