3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione

C24H35N3O3 — CID 56564846

IUPAC3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione
SMILESCC1(C)CC(=O)c2cc(C(=O)N3CCCN(CC4CCCCC4)CC3)c(=O)[nH]c2C1
InChIInChI=1S/C24H35N3O3/c1-24(2)14-20-18(21(28)15-24)13-19(22(29)25-20)23(30)27-10-6-9-26(11-12-27)16-17-7-4-3-5-8-17/h13,17H,3-12,14-16H2,1-2H3,(H,25,29)
InChIKeyMBBUJDOHWVQMMN-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.26
Rot. Bonds3

About 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione

3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione (PubChem CID 56564846) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione.

Molecular Properties

Compound Name3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione
PubChem CID56564846
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione
SMILESCC1(C)CC(=O)c2cc(C(=O)N3CCCN(CC4CCCCC4)CC3)c(=O)[nH]c2C1
InChIInChI=1S/C24H35N3O3/c1-24(2)14-20-18(21(28)15-24)13-19(22(29)25-20)23(30)27-10-6-9-26(11-12-27)16-17-7-4-3-5-8-17/h13,17H,3-12,14-16H2,1-2H3,(H,25,29)
InChIKeyMBBUJDOHWVQMMN-UHFFFAOYSA-N
XLogP3.26
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione?
The IUPAC name of 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione (CID 56564846) is 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione.
What is the SMILES notation for 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione?
The canonical SMILES for 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione is CC1(C)CC(=O)c2cc(C(=O)N3CCCN(CC4CCCCC4)CC3)c(=O)[nH]c2C1.
What is the InChIKey of 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione?
The InChIKey is MBBUJDOHWVQMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-24(2)14-20-18(21(28)15-24)13-19(22(29)25-20)23(30)27-10-6-9-26(11-12-27)16-17-7-4-3-5-8-17/h13,17H,3-12,14-16H2,1-2H3,(H,25,29).
What are the key properties of 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione?
3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione has a molecular weight of 413.56 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione is sourced from PubChem (CID 56564846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).