(2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide

C23H26N4O4 — CID 54661669

IUPAC(2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
SMILESO=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)Nc1ccccc1
InChIInChI=1S/C23H26N4O4/c28-13-17-16-12-26-18(7-4-8-19(26)29)20(16)27(21(17)22(30)24-11-14-9-10-14)23(31)25-15-5-2-1-3-6-15/h1-8,14,16-17,20-21,28H,9-13H2,(H,24,30)(H,25,31)/t16-,17-,20+,21-/m0/s1
InChIKeyONHURJTXSCFOFA-PZBISTMVSA-N
MW422.49 g/mol
LogP1.57
Rot. Bonds5

About (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide

(2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide (PubChem CID 54661669) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
PubChem CID54661669
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
SMILESO=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)Nc1ccccc1
InChIInChI=1S/C23H26N4O4/c28-13-17-16-12-26-18(7-4-8-19(26)29)20(16)27(21(17)22(30)24-11-14-9-10-14)23(31)25-15-5-2-1-3-6-15/h1-8,14,16-17,20-21,28H,9-13H2,(H,24,30)(H,25,31)/t16-,17-,20+,21-/m0/s1
InChIKeyONHURJTXSCFOFA-PZBISTMVSA-N
XLogP1.57
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide with MolForge

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Related Compounds

(2R,3R,3aS,9bS)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664552
(2R,3R,3aS,9bS)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662367
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662636
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664354
(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)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661874
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664383
(2S,3S,3aR,9bR)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662065
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660973
(1S,9R,10R,11R)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664509
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-(pyridine-3-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661234
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide (CID 54661669) is (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide is O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)Nc1ccccc1.
What is the InChIKey of (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide?
The InChIKey is ONHURJTXSCFOFA-PZBISTMVSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-13-17-16-12-26-18(7-4-8-19(26)29)20(16)27(21(17)22(30)24-11-14-9-10-14)23(31)25-15-5-2-1-3-6-15/h1-8,14,16-17,20-21,28H,9-13H2,(H,24,30)(H,25,31)/t16-,17-,20+,21-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide?
(2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-2-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide is sourced from PubChem (CID 54661669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).