(4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

C26H29N3O3 — CID 10765144

IUPAC(4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESCC(NC(=O)N1CCN(C(=O)c2ccco2)[C@H]2CCCC[C@H]21)c1cccc2ccccc12
InChIInChI=1S/C26H29N3O3/c1-18(20-11-6-9-19-8-2-3-10-21(19)20)27-26(31)29-16-15-28(22-12-4-5-13-23(22)29)25(30)24-14-7-17-32-24/h2-3,6-11,14,17-18,22-23H,4-5,12-13,15-16H2,1H3,(H,27,31)/t18?,22-,23+/m0/s1
InChIKeyVHWVMVORNZMTHN-AMHZRHSASA-N
MW431.54 g/mol
LogP4.97
Rot. Bonds3

About (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

(4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (PubChem CID 10765144) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
PubChem CID10765144
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESCC(NC(=O)N1CCN(C(=O)c2ccco2)[C@H]2CCCC[C@H]21)c1cccc2ccccc12
InChIInChI=1S/C26H29N3O3/c1-18(20-11-6-9-19-8-2-3-10-21(19)20)27-26(31)29-16-15-28(22-12-4-5-13-23(22)29)25(30)24-14-7-17-32-24/h2-3,6-11,14,17-18,22-23H,4-5,12-13,15-16H2,1H3,(H,27,31)/t18?,22-,23+/m0/s1
InChIKeyVHWVMVORNZMTHN-AMHZRHSASA-N
XLogP4.97
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide with MolForge

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Related Compounds

2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8549558
1-(1-naphthalen-1-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 15920376
3-ethoxy-N-(1-naphthalen-1-ylethyl)piperidine-1-carboxamide
CID 47754586
4-[[4-(furan-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 70157423
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidine-1,2-dicarboxamide
CID 143615138
2-[[(1R)-1-(furan-2-yl)ethyl]amino]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8922326
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 41104934
2-[(3S)-3-methylpiperidin-1-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 51730374
(2S)-1-(furan-2-carbonyl)-N-[(1S)-1-(furan-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 32766924
2-(cyclopropylmethylamino)-N-(1-naphthalen-1-ylethyl)acetamide;hydrochloride
CID 119687005
[(2S)-2-(1-benzylpiperidin-4-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95591260

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The IUPAC name of (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (CID 10765144) is (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The canonical SMILES for (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is CC(NC(=O)N1CCN(C(=O)c2ccco2)[C@H]2CCCC[C@H]21)c1cccc2ccccc12.
What is the InChIKey of (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The InChIKey is VHWVMVORNZMTHN-AMHZRHSASA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18(20-11-6-9-19-8-2-3-10-21(19)20)27-26(31)29-16-15-28(22-12-4-5-13-23(22)29)25(30)24-14-7-17-32-24/h2-3,6-11,14,17-18,22-23H,4-5,12-13,15-16H2,1H3,(H,27,31)/t18?,22-,23+/m0/s1.
What are the key properties of (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
(4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(furan-2-carbonyl)-N-(1-naphthalen-1-ylethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is sourced from PubChem (CID 10765144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).