N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide

C16H22N4O3 — CID 100839712

IUPACN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N[C@@H]2CCN3CCCC[C@@H]23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-17-12-6-5-11(10-15(12)20(22)23)16(21)18-13-7-9-19-8-3-2-4-14(13)19/h5-6,10,13-14,17H,2-4,7-9H2,1H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyYWRWDGPMZJUEIH-KGLIPLIRSA-N
MW318.38 g/mol
LogP1.99
Rot. Bonds4

About N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide

N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 100839712) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide
PubChem CID100839712
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N[C@@H]2CCN3CCCC[C@@H]23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-17-12-6-5-11(10-15(12)20(22)23)16(21)18-13-7-9-19-8-3-2-4-14(13)19/h5-6,10,13-14,17H,2-4,7-9H2,1H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyYWRWDGPMZJUEIH-KGLIPLIRSA-N
XLogP1.99
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-(methylamino)-3-nitrobenzamide
CID 51081266
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide
CID 94814193
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
CID 94869858
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)naphthalene-2-carboxamide
CID 75414949
4-(methylamino)-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 115670988
4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46652855
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
CID 78876366
4-(methylamino)-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103888209
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide
CID 107025814
5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-nitrobenzamide
CID 61040504
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-chlorobenzamide
CID 94121435
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzamide
CID 47036307

Frequently Asked Questions

What is the IUPAC name of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide (CID 100839712) is N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)N[C@@H]2CCN3CCCC[C@@H]23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is YWRWDGPMZJUEIH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-17-12-6-5-11(10-15(12)20(22)23)16(21)18-13-7-9-19-8-3-2-4-14(13)19/h5-6,10,13-14,17H,2-4,7-9H2,1H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide?
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 318.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 100839712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).