(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide

C17H23N3O2 — CID 131993361

IUPAC(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(=O)N3CCC[C@@H]3CC2)cc1
InChIInChI=1S/C17H23N3O2/c1-13-4-6-14(7-5-13)18-17(22)19-11-8-15-3-2-10-20(15)16(21)9-12-19/h4-7,15H,2-3,8-12H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyNCBVMDPZEIWXDP-OAHLLOKOSA-N
MW301.39 g/mol
LogP2.61
Rot. Bonds1

About (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide

(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide (PubChem CID 131993361) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide.

Molecular Properties

Compound Name(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide
PubChem CID131993361
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(=O)N3CCC[C@@H]3CC2)cc1
InChIInChI=1S/C17H23N3O2/c1-13-4-6-14(7-5-13)18-17(22)19-11-8-15-3-2-10-20(15)16(21)9-12-19/h4-7,15H,2-3,8-12H2,1H3,(H,18,22)/t15-/m1/s1
InChIKeyNCBVMDPZEIWXDP-OAHLLOKOSA-N
XLogP2.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide with MolForge

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Related Compounds

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CID 121187165
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
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4-cyclopropyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 47455397
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 127286144
4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
4-(methylaminomethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 63248764
N-(4-methylphenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53033008
3-(5-methyl-1H-indazole-3-carbonyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one
CID 169170579
N-(4-chlorophenyl)-4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxamide
CID 134793891
1-N-methyl-4-N-(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 23990210
N-(4-methylphenyl)-4-[(2R)-oxetane-2-carbonyl]piperazine-1-carboxamide
CID 97247477
N-(4-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098532

Frequently Asked Questions

What is the IUPAC name of (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide?
The IUPAC name of (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide (CID 131993361) is (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide.
What is the SMILES notation for (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide?
The canonical SMILES for (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide is Cc1ccc(NC(=O)N2CCC(=O)N3CCC[C@@H]3CC2)cc1.
What is the InChIKey of (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide?
The InChIKey is NCBVMDPZEIWXDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13-4-6-14(7-5-13)18-17(22)19-11-8-15-3-2-10-20(15)16(21)9-12-19/h4-7,15H,2-3,8-12H2,1H3,(H,18,22)/t15-/m1/s1.
What are the key properties of (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide?
(10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-N-(4-methylphenyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxamide is sourced from PubChem (CID 131993361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).