2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide

C30H37N3O5 — CID 3865111

IUPAC2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CCN(C(=O)CCC(=O)c4ccc5c(c4)OCCCO5)C3)CC2)c(C)c1
InChIInChI=1S/C30H37N3O5/c1-21-4-6-24(22(2)18-21)31-29(36)32-13-10-30(11-14-32)12-15-33(20-30)28(35)9-7-25(34)23-5-8-26-27(19-23)38-17-3-16-37-26/h4-6,8,18-19H,3,7,9-17,20H2,1-2H3,(H,31,36)
InChIKeyXODHZRCRCVMZKL-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.97
Rot. Bonds5

About 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3865111) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3865111
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CCN(C(=O)CCC(=O)c4ccc5c(c4)OCCCO5)C3)CC2)c(C)c1
InChIInChI=1S/C30H37N3O5/c1-21-4-6-24(22(2)18-21)31-29(36)32-13-10-30(11-14-32)12-15-33(20-30)28(35)9-7-25(34)23-5-8-26-27(19-23)38-17-3-16-37-26/h4-6,8,18-19H,3,7,9-17,20H2,1-2H3,(H,31,36)
InChIKeyXODHZRCRCVMZKL-UHFFFAOYSA-N
XLogP4.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
CID 5176733
N-(2,4-dimethylphenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3539078
N-(2,4-dimethylphenyl)-2-[2-(5-phenyltetrazol-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3735152
methyl (2S)-2-benzamido-4-[8-[(2,4-dimethylphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
CID 74228977
N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3715315
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide
CID 17397776
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
CID 26797104
1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 52871794
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 51235796

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 3865111) is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CCN(C(=O)CCC(=O)c4ccc5c(c4)OCCCO5)C3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is XODHZRCRCVMZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-21-4-6-24(22(2)18-21)31-29(36)32-13-10-30(11-14-32)12-15-33(20-30)28(35)9-7-25(34)23-5-8-26-27(19-23)38-17-3-16-37-26/h4-6,8,18-19H,3,7,9-17,20H2,1-2H3,(H,31,36).
What are the key properties of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide?
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 519.64 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-(2,4-dimethylphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3865111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).