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

C26H30N4O2 — CID 54665798

IUPAC(3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(-c3ccc(C#N)cc3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCC2)[C@@H]1CO
InChIInChI=1S/C26H30N4O2/c1-29-23-11-10-19(18-8-6-17(15-27)7-9-18)14-22(23)25-21(24(29)16-31)12-13-30(25)26(32)28-20-4-2-3-5-20/h6-11,14,20-21,24-25,31H,2-5,12-13,16H2,1H3,(H,28,32)/t21-,24+,25-/m1/s1
InChIKeyUUIHSLJAACWLQP-IEZKXTBUSA-N
MW430.55 g/mol
LogP4.05
Rot. Bonds3

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

(3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54665798) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-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-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54665798
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(-c3ccc(C#N)cc3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCC2)[C@@H]1CO
InChIInChI=1S/C26H30N4O2/c1-29-23-11-10-19(18-8-6-17(15-27)7-9-18)14-22(23)25-21(24(29)16-31)12-13-30(25)26(32)28-20-4-2-3-5-20/h6-11,14,20-21,24-25,31H,2-5,12-13,16H2,1H3,(H,28,32)/t21-,24+,25-/m1/s1
InChIKeyUUIHSLJAACWLQP-IEZKXTBUSA-N
XLogP4.05
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665179
(3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665474
4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665224
(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665829
(3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 134829717
4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666199
4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666198
1-[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665731
[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 134829866
3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665807
(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
[(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665721

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-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-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54665798) is (3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-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-(4-cyanophenyl)-N-cyclopentyl-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-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCC2)[C@@H]1CO.
What is the InChIKey of (3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is UUIHSLJAACWLQP-IEZKXTBUSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-29-23-11-10-19(18-8-6-17(15-27)7-9-18)14-22(23)25-21(24(29)16-31)12-13-30(25)26(32)28-20-4-2-3-5-20/h6-11,14,20-21,24-25,31H,2-5,12-13,16H2,1H3,(H,28,32)/t21-,24+,25-/m1/s1.
What are the key properties of (3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-8-(4-cyanophenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54665798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).