(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C24H33N5O4 — CID 54663121

IUPAC(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)N(Cc3cocn3)[C@H]21
InChIInChI=1S/C24H33N5O4/c1-4-6-16-7-8-20-21-18(12-28(20)24(16)32)19(13-30)22(23(31)25-9-5-10-27(2)3)29(21)11-17-14-33-15-26-17/h4,6-8,14-15,18-19,21-22,30H,5,9-13H2,1-3H3,(H,25,31)/b6-4-/t18-,19-,21+,22-/m1/s1
InChIKeyPNWGTMNUPWKUGU-HOXAQMRLSA-N
MW455.56 g/mol
LogP1.10
Rot. Bonds9

About (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54663121) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54663121
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)N(Cc3cocn3)[C@H]21
InChIInChI=1S/C24H33N5O4/c1-4-6-16-7-8-20-21-18(12-28(20)24(16)32)19(13-30)22(23(31)25-9-5-10-27(2)3)29(21)11-17-14-33-15-26-17/h4,6-8,14-15,18-19,21-22,30H,5,9-13H2,1-3H3,(H,25,31)/b6-4-/t18-,19-,21+,22-/m1/s1
InChIKeyPNWGTMNUPWKUGU-HOXAQMRLSA-N
XLogP1.10
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-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)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663125
(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
(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)-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)-1-benzyl-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-1-benzyl-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663544
(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
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662492
(2R,3R,3aS,9bS)-1-[(3-fluorophenyl)methyl]-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 54661574
(2S,3S,3aR,9bR)-1-acetyl-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664713
(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
(2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-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 54662461
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54663121) is (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCCN(C)C)N(Cc3cocn3)[C@H]21.
What is the InChIKey of (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is PNWGTMNUPWKUGU-HOXAQMRLSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-4-6-16-7-8-20-21-18(12-28(20)24(16)32)19(13-30)22(23(31)25-9-5-10-27(2)3)29(21)11-17-14-33-15-26-17/h4,6-8,14-15,18-19,21-22,30H,5,9-13H2,1-3H3,(H,25,31)/b6-4-/t18-,19-,21+,22-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54663121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).