(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C29H34FN3O3 — CID 54664465

IUPAC(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccc1F
InChIInChI=1S/C29H34FN3O3/c30-24-9-5-4-8-20(24)15-33-26-22(23(17-34)27(33)28(35)31-14-18-10-11-18)16-32-25(26)13-12-21(29(32)36)19-6-2-1-3-7-19/h4-6,8-9,12-13,18,22-23,26-27,34H,1-3,7,10-11,14-17H2,(H,31,35)/t22-,23-,26+,27-/m0/s1
InChIKeyASHAGVVTYFAUMP-IDJLGEMNSA-N
MW491.61 g/mol
LogP3.63
Rot. Bonds7

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

(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54664465) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-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)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54664465
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccc1F
InChIInChI=1S/C29H34FN3O3/c30-24-9-5-4-8-20(24)15-33-26-22(23(17-34)27(33)28(35)31-14-18-10-11-18)16-32-25(26)13-12-21(29(32)36)19-6-2-1-3-7-19/h4-6,8-9,12-13,18,22-23,26-27,34H,1-3,7,10-11,14-17H2,(H,31,35)/t22-,23-,26+,27-/m0/s1
InChIKeyASHAGVVTYFAUMP-IDJLGEMNSA-N
XLogP3.63
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-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

(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662511
methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662299
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-N-ethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663675
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664718
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54661737
(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
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-propyl-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663480
(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664300
(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661721
(2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663886
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663904
methyl (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664251

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-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)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54664465) is (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-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)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-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)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1ccccc1F.
What is the InChIKey of (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is ASHAGVVTYFAUMP-IDJLGEMNSA-N. The full InChI is InChI=1S/C29H34FN3O3/c30-24-9-5-4-8-20(24)15-33-26-22(23(17-34)27(33)28(35)31-14-18-10-11-18)16-32-25(26)13-12-21(29(32)36)19-6-2-1-3-7-19/h4-6,8-9,12-13,18,22-23,26-27,34H,1-3,7,10-11,14-17H2,(H,31,35)/t22-,23-,26+,27-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54664465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).