(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide

C25H35N3O3 — CID 166975893

IUPAC(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCC[C@]12N[C@@H](C(=O)NCC3CC3)[C@H](CO)[C@@]1(C)Cn1c2ccc(C2=CCCCC2)c1=O
InChIInChI=1S/C25H35N3O3/c1-3-25-20-12-11-18(17-7-5-4-6-8-17)23(31)28(20)15-24(25,2)19(14-29)21(27-25)22(30)26-13-16-9-10-16/h7,11-12,16,19,21,27,29H,3-6,8-10,13-15H2,1-2H3,(H,26,30)/t19-,21+,24+,25+/m0/s1
InChIKeyLYIYZSDNPTZOEK-KOSPYUSVSA-N
MW425.57 g/mol
LogP2.54
Rot. Bonds6

About (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 166975893) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID166975893
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCC[C@]12N[C@@H](C(=O)NCC3CC3)[C@H](CO)[C@@]1(C)Cn1c2ccc(C2=CCCCC2)c1=O
InChIInChI=1S/C25H35N3O3/c1-3-25-20-12-11-18(17-7-5-4-6-8-17)23(31)28(20)15-24(25,2)19(14-29)21(27-25)22(30)26-13-16-9-10-16/h7,11-12,16,19,21,27,29H,3-6,8-10,13-15H2,1-2H3,(H,26,30)/t19-,21+,24+,25+/m0/s1
InChIKeyLYIYZSDNPTZOEK-KOSPYUSVSA-N
XLogP2.54
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide (CID 166975893) is (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide is CC[C@]12N[C@@H](C(=O)NCC3CC3)[C@H](CO)[C@@]1(C)Cn1c2ccc(C2=CCCCC2)c1=O.
What is the InChIKey of (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is LYIYZSDNPTZOEK-KOSPYUSVSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-3-25-20-12-11-18(17-7-5-4-6-8-17)23(31)28(20)15-24(25,2)19(14-29)21(27-25)22(30)26-13-16-9-10-16/h7,11-12,16,19,21,27,29H,3-6,8-10,13-15H2,1-2H3,(H,26,30)/t19-,21+,24+,25+/m0/s1.
What are the key properties of (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 425.57 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-9b-ethyl-3-(hydroxymethyl)-3a-methyl-6-oxo-1,2,3,4-tetrahydropyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 166975893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).