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

C26H37N3O2 — CID 54665299

IUPAC(3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-cyclohexyl-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)NC2CCCCC2)[C@@H]1CO
InChIInChI=1S/C26H37N3O2/c1-28-23-13-12-19(18-8-4-2-5-9-18)16-22(23)25-21(24(28)17-30)14-15-29(25)26(31)27-20-10-6-3-7-11-20/h8,12-13,16,20-21,24-25,30H,2-7,9-11,14-15,17H2,1H3,(H,27,31)/t21-,24+,25-/m1/s1
InChIKeyNWRPOEUPEYKEEP-IEZKXTBUSA-N
MW423.60 g/mol
LogP4.86
Rot. Bonds3

About (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-cyclohexyl-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-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54665299) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-cyclohexyl-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-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54665299
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-cyclohexyl-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)NC2CCCCC2)[C@@H]1CO
InChIInChI=1S/C26H37N3O2/c1-28-23-13-12-19(18-8-4-2-5-9-18)16-22(23)25-21(24(28)17-30)14-15-29(25)26(31)27-20-10-6-3-7-11-20/h8,12-13,16,20-21,24-25,30H,2-7,9-11,14-15,17H2,1H3,(H,27,31)/t21-,24+,25-/m1/s1
InChIKeyNWRPOEUPEYKEEP-IEZKXTBUSA-N
XLogP4.86
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.86
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-cyclohexyl-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-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54665299) is (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)NC2CCCCC2)[C@@H]1CO.
What is the InChIKey of (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is NWRPOEUPEYKEEP-IEZKXTBUSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-28-23-13-12-19(18-8-4-2-5-9-18)16-22(23)25-21(24(28)17-30)14-15-29(25)26(31)27-20-10-6-3-7-11-20/h8,12-13,16,20-21,24-25,30H,2-7,9-11,14-15,17H2,1H3,(H,27,31)/t21-,24+,25-/m1/s1.
What are the key properties of (3aS,4R,9bR)-8-(cyclohexen-1-yl)-N-cyclohexyl-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-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 4.86, 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-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54665299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).