(2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C27H33FN4O4 — CID 54662769

IUPAC(2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCN(C)CC(=O)N1[C@H](C(=O)NC2CCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21
InChIInChI=1S/C27H33FN4O4/c1-30(2)14-23(34)32-24-20(21(15-33)25(32)26(35)29-18-5-3-4-6-18)13-31-22(24)12-11-19(27(31)36)16-7-9-17(28)10-8-16/h7-12,18,20-21,24-25,33H,3-6,13-15H2,1-2H3,(H,29,35)/t20-,21-,24+,25-/m0/s1
InChIKeySQHIGZIQYNHBAE-MHOPESGUSA-N
MW496.58 g/mol
LogP1.76
Rot. Bonds6

About (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54662769) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54662769
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name(2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCN(C)CC(=O)N1[C@H](C(=O)NC2CCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21
InChIInChI=1S/C27H33FN4O4/c1-30(2)14-23(34)32-24-20(21(15-33)25(32)26(35)29-18-5-3-4-6-18)13-31-22(24)12-11-19(27(31)36)16-7-9-17(28)10-8-16/h7-12,18,20-21,24-25,33H,3-6,13-15H2,1-2H3,(H,29,35)/t20-,21-,24+,25-/m0/s1
InChIKeySQHIGZIQYNHBAE-MHOPESGUSA-N
XLogP1.76
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(2S,3S,3aR,9bR)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664760
(2S,3S,3aR,9bR)-N-cyclobutyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661083
(1R,9S,10S,11S)-N-cyclohexyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664708
(1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662971
(2R,3R,3aS,9bS)-N-cyclohexyl-1-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663327
(1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661717
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663617
(2R,3R,3aS,9bS)-N-cyclopentyl-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662779
(2S,3S,3aR,9bR)-1-acetyl-N-[3-(dimethylamino)propyl]-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660977
(2S,3S,3aR,9bR)-N-cyclobutyl-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-1-(oxane-4-carbonyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661673
(2S,3S,3aR,9bR)-N-cyclohexyl-3-(hydroxymethyl)-1-methyl-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661709
(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(2-cyclopropylacetyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664770

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54662769) is (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is CN(C)CC(=O)N1[C@H](C(=O)NC2CCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is SQHIGZIQYNHBAE-MHOPESGUSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-30(2)14-23(34)32-24-20(21(15-33)25(32)26(35)29-18-5-3-4-6-18)13-31-22(24)12-11-19(27(31)36)16-7-9-17(28)10-8-16/h7-12,18,20-21,24-25,33H,3-6,13-15H2,1-2H3,(H,29,35)/t20-,21-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54662769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).