ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate

C24H31N3O4 — CID 131680325

IUPACethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccco2)CC2CN(C(=O)c3ccccc3C)CCN2C1
InChIInChI=1S/C24H31N3O4/c1-3-30-24(29)19-13-25(17-21-8-6-12-31-21)15-20-16-27(11-10-26(20)14-19)23(28)22-9-5-4-7-18(22)2/h4-9,12,19-20H,3,10-11,13-17H2,1-2H3
InChIKeyXZLSQXMMJHAWFO-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.41
Rot. Bonds5

About ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate

ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate (PubChem CID 131680325) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate
PubChem CID131680325
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccco2)CC2CN(C(=O)c3ccccc3C)CCN2C1
InChIInChI=1S/C24H31N3O4/c1-3-30-24(29)19-13-25(17-21-8-6-12-31-21)15-20-16-27(11-10-26(20)14-19)23(28)22-9-5-4-7-18(22)2/h4-9,12,19-20H,3,10-11,13-17H2,1-2H3
InChIKeyXZLSQXMMJHAWFO-UHFFFAOYSA-N
XLogP2.41
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate with MolForge

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Related Compounds

ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155865285
(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 97459480
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
(7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 124520392
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 1-[2-(furan-2-yl)benzoyl]piperidine-4-carboxylate
CID 168527063
N-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 46538728
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
CID 110690641
ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2414801
(3-ethoxypiperidin-1-yl)-(2-methylphenyl)methanone
CID 42656402
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate?
The IUPAC name of ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate (CID 131680325) is ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate.
What is the SMILES notation for ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate?
The canonical SMILES for ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate is CCOC(=O)C1CN(Cc2ccco2)CC2CN(C(=O)c3ccccc3C)CCN2C1.
What is the InChIKey of ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate?
The InChIKey is XZLSQXMMJHAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-3-30-24(29)19-13-25(17-21-8-6-12-31-21)15-20-16-27(11-10-26(20)14-19)23(28)22-9-5-4-7-18(22)2/h4-9,12,19-20H,3,10-11,13-17H2,1-2H3.
What are the key properties of ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate?
ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 131680325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).