(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

C29H36N4O3 — CID 54660917

IUPAC(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESCN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(/C=C/c5ccccc5)c4=O)[C@@H]3N2CC2CC2)CC1
InChIInChI=1S/C29H36N4O3/c1-30-13-15-31(16-14-30)29(36)27-24(19-34)23-18-32-25(26(23)33(27)17-21-7-8-21)12-11-22(28(32)35)10-9-20-5-3-2-4-6-20/h2-6,9-12,21,23-24,26-27,34H,7-8,13-19H2,1H3/b10-9+/t23-,24-,26+,27-/m0/s1
InChIKeyBARBWXSVHSAMRQ-MXZZZELRSA-N
MW488.63 g/mol
LogP2.17
Rot. Bonds6

About (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (PubChem CID 54660917) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
PubChem CID54660917
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESCN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(/C=C/c5ccccc5)c4=O)[C@@H]3N2CC2CC2)CC1
InChIInChI=1S/C29H36N4O3/c1-30-13-15-31(16-14-30)29(36)27-24(19-34)23-18-32-25(26(23)33(27)17-21-7-8-21)12-11-22(28(32)35)10-9-20-5-3-2-4-6-20/h2-6,9-12,21,23-24,26-27,34H,7-8,13-19H2,1H3/b10-9+/t23-,24-,26+,27-/m0/s1
InChIKeyBARBWXSVHSAMRQ-MXZZZELRSA-N
XLogP2.17
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one with MolForge

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Related Compounds

(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664246
(2S,3S,3aR,9bR)-2-(4-benzylpiperidine-1-carbonyl)-3-(hydroxymethyl)-1-methyl-7-prop-1-enyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 139032161
(2S,3S,3aR,9bR)-N-cyclohexyl-3-(hydroxymethyl)-1-methyl-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661709
(2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54660867
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664588
(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
(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
(2S,3S,3aR,9bR)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-1-(oxan-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663802
(2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660975
(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662347
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2-(morpholine-4-carbonyl)-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54661076
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139031986

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The IUPAC name of (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (CID 54660917) is (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.
What is the SMILES notation for (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The canonical SMILES for (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is CN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(ccc(/C=C/c5ccccc5)c4=O)[C@@H]3N2CC2CC2)CC1.
What is the InChIKey of (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The InChIKey is BARBWXSVHSAMRQ-MXZZZELRSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-30-13-15-31(16-14-30)29(36)27-24(19-34)23-18-32-25(26(23)33(27)17-21-7-8-21)12-11-22(28(32)35)10-9-20-5-3-2-4-6-20/h2-6,9-12,21,23-24,26-27,34H,7-8,13-19H2,1H3/b10-9+/t23-,24-,26+,27-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one has a molecular weight of 488.63 g/mol, XLogP of 2.17, 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-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is sourced from PubChem (CID 54660917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).