2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

About 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 40986586) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound Name	2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID	40986586
Molecular Formula	C24H32N4O5
Molecular Weight	456.54 g/mol
Exact Mass	456.24
IUPAC Name	2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILES	CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC[C@H]1c1ccc3c(c1)OCCCO3)C2=O
InChI	InChI=1S/C24H32N4O5/c1-16-7-9-24(10-8-16)22(30)28(23(31)25-24)26-21(29)15-27-11-2-4-18(27)17-5-6-19-20(14-17)33-13-3-12-32-19/h5-6,14,16,18H,2-4,7-13,15H2,1H3,(H,25,31)(H,26,29)/t16?,18-,24?/m0/s1
InChIKey	DZNJQJPLEIGUJG-YBBVMAFNSA-N
XLogP	2.52
TPSA	100.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?

The IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 40986586) is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

What is the SMILES notation for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?

The canonical SMILES for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC[C@H]1c1ccc3c(c1)OCCCO3)C2=O.

What is the InChIKey of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?

The InChIKey is DZNJQJPLEIGUJG-YBBVMAFNSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-16-7-9-24(10-8-16)22(30)28(23(31)25-24)26-21(29)15-27-11-2-4-18(27)17-5-6-19-20(14-17)33-13-3-12-32-19/h5-6,14,16,18H,2-4,7-13,15H2,1H3,(H,25,31)(H,26,29)/t16?,18-,24?/m0/s1.

What are the key properties of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 456.54 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 40986586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).