(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

C27H33N3O5 — CID 54661076

IUPAC(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
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@@H]21
InChIInChI=1S/C27H33N3O5/c1-3-6-18-9-10-22-24-20(16-29(22)26(18)32)21(17-31)25(27(33)28-11-13-35-14-12-28)30(24)15-19-7-4-5-8-23(19)34-2/h3-10,20-21,24-25,31H,11-17H2,1-2H3/b6-3+/t20-,21-,24+,25-/m0/s1
InChIKeyKLSOMJQHNGKNNV-JCZDFTKASA-N
MW479.58 g/mol
LogP1.91
Rot. Bonds6

About (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

(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 (PubChem CID 54661076) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54661076
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(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
SMILESC/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@@H]21
InChIInChI=1S/C27H33N3O5/c1-3-6-18-9-10-22-24-20(16-29(22)26(18)32)21(17-31)25(27(33)28-11-13-35-14-12-28)30(24)15-19-7-4-5-8-23(19)34-2/h3-10,20-21,24-25,31H,11-17H2,1-2H3/b6-3+/t20-,21-,24+,25-/m0/s1
InChIKeyKLSOMJQHNGKNNV-JCZDFTKASA-N
XLogP1.91
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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
(1S,9R,10R,11R)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663594
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661256
(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)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663143
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661748
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-propanoyl-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663358
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664317
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662684
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662680
(2S,3S,3aR,9bR)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663645
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1R)-1-phenylethyl]-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662018

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCOCC3)N(Cc3ccccc3OC)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is KLSOMJQHNGKNNV-JCZDFTKASA-N. The full InChI is InChI=1S/C27H33N3O5/c1-3-6-18-9-10-22-24-20(16-29(22)26(18)32)21(17-31)25(27(33)28-11-13-35-14-12-28)30(24)15-19-7-4-5-8-23(19)34-2/h3-10,20-21,24-25,31H,11-17H2,1-2H3/b6-3+/t20-,21-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.58 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54661076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).