5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one

C31H34ClN3O2 — CID 129173516

IUPAC5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one
SMILESCC1=C(C2NC3(CC3)C(=O)N2CC2CN(C(=O)C3(C)CC3)C2)CCC(c2ccc3cc(Cl)ccc3c2)=C1
InChIInChI=1S/C31H34ClN3O2/c1-19-13-21(22-3-4-24-15-25(32)7-5-23(24)14-22)6-8-26(19)27-33-31(11-12-31)29(37)35(27)18-20-16-34(17-20)28(36)30(2)9-10-30/h3-5,7,13-15,20,27,33H,6,8-12,16-18H2,1-2H3
InChIKeyPRTGWPVVEJTMER-UHFFFAOYSA-N
MW516.09 g/mol
LogP5.54
Rot. Bonds5

About 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one

5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 129173516) has the molecular formula C31H34ClN3O2 and a molecular weight of 516.09 g/mol. Its IUPAC name is 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID129173516
Molecular FormulaC31H34ClN3O2
Molecular Weight516.09 g/mol
Exact Mass515.23
IUPAC Name5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one
SMILESCC1=C(C2NC3(CC3)C(=O)N2CC2CN(C(=O)C3(C)CC3)C2)CCC(c2ccc3cc(Cl)ccc3c2)=C1
InChIInChI=1S/C31H34ClN3O2/c1-19-13-21(22-3-4-24-15-25(32)7-5-23(24)14-22)6-8-26(19)27-33-31(11-12-31)29(37)35(27)18-20-16-34(17-20)28(36)30(2)9-10-30/h3-5,7,13-15,20,27,33H,6,8-12,16-18H2,1-2H3
InChIKeyPRTGWPVVEJTMER-UHFFFAOYSA-N
XLogP5.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one with MolForge

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Related Compounds

5-[4-(3-chloro-1,2,8,8a-tetrahydroquinolin-7-yl)-2-methylphenyl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 129173405
2-(4-chlorophenyl)-3-(cyclopropylmethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 79827705
5-(3-chlorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83251394
6-[(1-methylpyrrolidin-3-yl)methyl]-5-phenyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83245738
6-(cyclopropylmethyl)-5-(4-propan-2-ylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83247504
5-[4-(2,3,3a,4-tetrahydro-1H-indazol-5-yl)-5-chlorocyclohexa-1,5-dien-1-yl]-6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 129173212
5-(3-chlorophenyl)-6-(1-ethoxypropan-2-yl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83245613
5-[4-(2,3-dihydro-1H-benzimidazol-5-yl)-2-fluorocyclohexa-1,3-dien-1-yl]-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 129173214
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(2,3-dihydro-1H-indol-3-yl)-2-fluorophenyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 129173386
6-ethyl-5-phenyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83239062
5-(4-chlorophenyl)-6-[2-(dimethylamino)propyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 83252277
2-(3-chlorophenyl)-3-(2-methoxyethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83246999

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one (CID 129173516) is 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one is CC1=C(C2NC3(CC3)C(=O)N2CC2CN(C(=O)C3(C)CC3)C2)CCC(c2ccc3cc(Cl)ccc3c2)=C1.
What is the InChIKey of 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is PRTGWPVVEJTMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O2/c1-19-13-21(22-3-4-24-15-25(32)7-5-23(24)14-22)6-8-26(19)27-33-31(11-12-31)29(37)35(27)18-20-16-34(17-20)28(36)30(2)9-10-30/h3-5,7,13-15,20,27,33H,6,8-12,16-18H2,1-2H3.
What are the key properties of 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one?
5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 516.09 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 129173516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).