1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate

C39H67ClN4O6 — CID 156884306

About 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate

1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate (PubChem CID 156884306) has the molecular formula C39H67ClN4O6 and a molecular weight of 723.44 g/mol. Its IUPAC name is 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

• Compound Name: 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate
• PubChem CID: 156884306
• Molecular Formula: C39H67ClN4O6
• Molecular Weight: 723.44 g/mol
• Exact Mass: 722.47
• IUPAC Name: 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate
• SMILES: CC.CC.COC(=O)C(CC1CC2(CCNCC2)NC1=O)NC(C)=O.COC1CCCC1Cc1cccc(Cl)c1.O=CNCC1CCCCC1
• InChI: InChI=1S/C14H23N3O4.C13H17ClO.C8H15NO.2C2H6/c1-9(18)16-11(13(20)21-2)7-10-8-14(17-12(10)19)3-5-15-6-4-14;1-15-13-7-3-5-11(13)8-10-4-2-6-12(14)9-10;10-7-9-6-8-4-2-1-3-5-8;2*1-2/h10-11,15H,3-8H2,1-2H3,(H,16,18)(H,17,19);2,4,6,9,11,13H,3,5,7-8H2,1H3;7-8H,1-6H2,(H,9,10);2*1-2H3
• InChIKey: DPEUJGMODBBBOJ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.44
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate?

The IUPAC name of 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate (CID 156884306) is 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate.

What is the SMILES notation for 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate?

The canonical SMILES for 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate is CC.CC.COC(=O)C(CC1CC2(CCNCC2)NC1=O)NC(C)=O.COC1CCCC1Cc1cccc(Cl)c1.O=CNCC1CCCCC1.

What is the InChIKey of 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate?

The InChIKey is DPEUJGMODBBBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4.C13H17ClO.C8H15NO.2C2H6/c1-9(18)16-11(13(20)21-2)7-10-8-14(17-12(10)19)3-5-15-6-4-14;1-15-13-7-3-5-11(13)8-10-4-2-6-12(14)9-10;10-7-9-6-8-4-2-1-3-5-8;2*1-2/h10-11,15H,3-8H2,1-2H3,(H,16,18)(H,17,19);2,4,6,9,11,13H,3,5,7-8H2,1H3;7-8H,1-6H2,(H,9,10);2*1-2H3.

What are the key properties of 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate?

1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 723.44 g/mol, XLogP of 6.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-(cyclohexylmethyl)formamide;ethane;methyl 2-acetamido-3-(2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 156884306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).