(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide

C18H25N3O2 — CID 129353014

IUPAC(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H]3CN4CCCC[C@H]4[C@@H]3C2)cc1
InChIInChI=1S/C18H25N3O2/c1-23-15-7-5-14(6-8-15)19-18(22)21-11-13-10-20-9-3-2-4-17(20)16(13)12-21/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,19,22)/t13-,16+,17-/m0/s1
InChIKeyKBKWUYKKQMWHRR-XKQJLSEDSA-N
MW315.42 g/mol
LogP2.64
Rot. Bonds2

About (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide

(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide (PubChem CID 129353014) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide
PubChem CID129353014
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H]3CN4CCCC[C@H]4[C@@H]3C2)cc1
InChIInChI=1S/C18H25N3O2/c1-23-15-7-5-14(6-8-15)19-18(22)21-11-13-10-20-9-3-2-4-17(20)16(13)12-21/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,19,22)/t13-,16+,17-/m0/s1
InChIKeyKBKWUYKKQMWHRR-XKQJLSEDSA-N
XLogP2.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide with MolForge

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Related Compounds

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CID 47177019
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
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4-cyclopropyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 47455403
N-(4-methoxyphenyl)-1,6-diazacycloundecane-1-carboxamide
CID 144843106
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
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CID 6486998
N-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide
CID 53057839
(6R)-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide
CID 142437172
(3S)-1-N-(4-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 51508259
4-(methoxymethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 121091713
N-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxamide
CID 175001605
3-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 51104059

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide?
The IUPAC name of (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide (CID 129353014) is (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide.
What is the SMILES notation for (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide?
The canonical SMILES for (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide is COc1ccc(NC(=O)N2C[C@@H]3CN4CCCC[C@H]4[C@@H]3C2)cc1.
What is the InChIKey of (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide?
The InChIKey is KBKWUYKKQMWHRR-XKQJLSEDSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-23-15-7-5-14(6-8-15)19-18(22)21-11-13-10-20-9-3-2-4-17(20)16(13)12-21/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,19,22)/t13-,16+,17-/m0/s1.
What are the key properties of (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide?
(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide is sourced from PubChem (CID 129353014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).