(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

C25H35N3O3 — CID 54664718

IUPAC(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCC1CCCCC1)[C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO
InChIInChI=1S/C25H35N3O3/c29-15-20-19-14-28-21(12-11-18(25(28)31)17-9-5-2-6-10-17)22(19)27-23(20)24(30)26-13-16-7-3-1-4-8-16/h9,11-12,16,19-20,22-23,27,29H,1-8,10,13-15H2,(H,26,30)/t19-,20-,22+,23-/m0/s1
InChIKeyMFFJPTABSHJQPM-RLBLXZPPSA-N
MW425.57 g/mol
LogP2.75
Rot. Bonds5

About (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54664718) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54664718
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCC1CCCCC1)[C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO
InChIInChI=1S/C25H35N3O3/c29-15-20-19-14-28-21(12-11-18(25(28)31)17-9-5-2-6-10-17)22(19)27-23(20)24(30)26-13-16-7-3-1-4-8-16/h9,11-12,16,19-20,22-23,27,29H,1-8,10,13-15H2,(H,26,30)/t19-,20-,22+,23-/m0/s1
InChIKeyMFFJPTABSHJQPM-RLBLXZPPSA-N
XLogP2.75
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664673
(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-propyl-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662181
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-propyl-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662182
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664465
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662178
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661836
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663180
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664029
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664743
(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
methyl (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664251
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54661737

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (CID 54664718) is (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is O=C(NCC1CCCCC1)[C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO.
What is the InChIKey of (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is MFFJPTABSHJQPM-RLBLXZPPSA-N. The full InChI is InChI=1S/C25H35N3O3/c29-15-20-19-14-28-21(12-11-18(25(28)31)17-9-5-2-6-10-17)22(19)27-23(20)24(30)26-13-16-7-3-1-4-8-16/h9,11-12,16,19-20,22-23,27,29H,1-8,10,13-15H2,(H,26,30)/t19-,20-,22+,23-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 425.57 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54664718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).