(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C27H35N3O4 — CID 54660785

IUPAC(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCOc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(CC4CCCC4)[C@@H]32)cc1
InChIInChI=1S/C27H35N3O4/c1-28(2)27(33)25-22(16-31)21-15-29-23(24(21)30(25)14-17-6-4-5-7-17)13-12-20(26(29)32)18-8-10-19(34-3)11-9-18/h8-13,17,21-22,24-25,31H,4-7,14-16H2,1-3H3/t21-,22-,24+,25-/m0/s1
InChIKeyBQGNOLIJCHASHD-HFOXQMJASA-N
MW465.59 g/mol
LogP2.77
Rot. Bonds6

About (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54660785) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54660785
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCOc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(CC4CCCC4)[C@@H]32)cc1
InChIInChI=1S/C27H35N3O4/c1-28(2)27(33)25-22(16-31)21-15-29-23(24(21)30(25)14-17-6-4-5-7-17)13-12-20(26(29)32)18-8-10-19(34-3)11-9-18/h8-13,17,21-22,24-25,31H,4-7,14-16H2,1-3H3/t21-,22-,24+,25-/m0/s1
InChIKeyBQGNOLIJCHASHD-HFOXQMJASA-N
XLogP2.77
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54660785) is (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-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)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(CC4CCCC4)[C@@H]32)cc1.
What is the InChIKey of (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is BQGNOLIJCHASHD-HFOXQMJASA-N. The full InChI is InChI=1S/C27H35N3O4/c1-28(2)27(33)25-22(16-31)21-15-29-23(24(21)30(25)14-17-6-4-5-7-17)13-12-20(26(29)32)18-8-10-19(34-3)11-9-18/h8-13,17,21-22,24-25,31H,4-7,14-16H2,1-3H3/t21-,22-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54660785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).