(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

C25H32N4O3 — CID 54662367

IUPAC(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
SMILESO=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccn1
InChIInChI=1S/C25H32N4O3/c30-16-20-19-15-28-21(10-6-11-22(28)31)23(19)29(14-18-9-4-5-12-26-18)24(20)25(32)27-13-17-7-2-1-3-8-17/h4-6,9-12,17,19-20,23-24,30H,1-3,7-8,13-16H2,(H,27,32)/t19-,20-,23+,24-/m1/s1
InChIKeyZKBRAEFVRXSBDJ-MYSJAJEPSA-N
MW436.56 g/mol
LogP2.10
Rot. Bonds6

About (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

(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 (PubChem CID 54662367) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54662367
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(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
SMILESO=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccn1
InChIInChI=1S/C25H32N4O3/c30-16-20-19-15-28-21(10-6-11-22(28)31)23(19)29(14-18-9-4-5-12-26-18)24(20)25(32)27-13-17-7-2-1-3-8-17/h4-6,9-12,17,19-20,23-24,30H,1-3,7-8,13-16H2,(H,27,32)/t19-,20-,23+,24-/m1/s1
InChIKeyZKBRAEFVRXSBDJ-MYSJAJEPSA-N
XLogP2.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661825
(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
(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)-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)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663153
(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
(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)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(pyrimidin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663791

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccn1.
What is the InChIKey of (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?
The InChIKey is ZKBRAEFVRXSBDJ-MYSJAJEPSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-16-20-19-15-28-21(10-6-11-22(28)31)23(19)29(14-18-9-4-5-12-26-18)24(20)25(32)27-13-17-7-2-1-3-8-17/h4-6,9-12,17,19-20,23-24,30H,1-3,7-8,13-16H2,(H,27,32)/t19-,20-,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.56 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54662367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).