(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C27H36N4O4 — CID 54660881

IUPAC(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCOc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)NCCN4CCCCC4)N(C)[C@H]32)c1
InChIInChI=1S/C27H36N4O4/c1-29-24-21(22(17-32)25(29)26(33)28-11-14-30-12-4-3-5-13-30)16-31-23(24)10-9-20(27(31)34)18-7-6-8-19(15-18)35-2/h6-10,15,21-22,24-25,32H,3-5,11-14,16-17H2,1-2H3,(H,28,33)/t21-,22-,24+,25-/m1/s1
InChIKeyAVDNHTGKAVTISS-YQIMAOPZSA-N
MW480.61 g/mol
LogP1.72
Rot. Bonds7

About (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54660881) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54660881
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCOc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)NCCN4CCCCC4)N(C)[C@H]32)c1
InChIInChI=1S/C27H36N4O4/c1-29-24-21(22(17-32)25(29)26(33)28-11-14-30-12-4-3-5-13-30)16-31-23(24)10-9-20(27(31)34)18-7-6-8-19(15-18)35-2/h6-10,15,21-22,24-25,32H,3-5,11-14,16-17H2,1-2H3,(H,28,33)/t21-,22-,24+,25-/m1/s1
InChIKeyAVDNHTGKAVTISS-YQIMAOPZSA-N
XLogP1.72
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(2R,3R,3aS,9bS)-N-ethyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661505
methyl (2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663054
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664536
(2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664533
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660901
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1S)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660948
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663265
(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
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-5-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663063
(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663876
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54660881) is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is COc1cccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)NCCN4CCCCC4)N(C)[C@H]32)c1.
What is the InChIKey of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is AVDNHTGKAVTISS-YQIMAOPZSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-29-24-21(22(17-32)25(29)26(33)28-11-14-30-12-4-3-5-13-30)16-31-23(24)10-9-20(27(31)34)18-7-6-8-19(15-18)35-2/h6-10,15,21-22,24-25,32H,3-5,11-14,16-17H2,1-2H3,(H,28,33)/t21-,22-,24+,25-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54660881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).