3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate

C45H56Cl2N2O7 — CID 164991455

About 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate

3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate (PubChem CID 164991455) has the molecular formula C45H56Cl2N2O7 and a molecular weight of 807.86 g/mol. Its IUPAC name is 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate
• PubChem CID: 164991455
• Molecular Formula: C45H56Cl2N2O7
• Molecular Weight: 807.86 g/mol
• Exact Mass: 806.35
• IUPAC Name: 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate
• SMILES: CC#Cc1cc(C)c(C2=C(O)C3(CCCC(OCCC)C3)NC2=O)c(Cl)c1.CC#Cc1cc(C)c(CC(=O)NC2(C(=O)OC)CCCC(OCCC)C2)c(Cl)c1
• InChI: InChI=1S/C23H30ClNO4.C22H26ClNO3/c1-5-8-17-12-16(3)19(20(24)13-17)14-21(26)25-23(22(27)28-4)10-7-9-18(15-23)29-11-6-2;1-4-7-15-11-14(3)18(17(23)12-15)19-20(25)22(24-21(19)26)9-6-8-16(13-22)27-10-5-2/h12-13,18H,6-7,9-11,14-15H2,1-4H3,(H,25,26);11-12,16,25H,5-6,8-10,13H2,1-3H3,(H,24,26)
• InChIKey: GXLDVJISKFZBRD-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.86
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate?

The IUPAC name of 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate (CID 164991455) is 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate.

What is the SMILES notation for 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate?

The canonical SMILES for 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate is CC#Cc1cc(C)c(C2=C(O)C3(CCCC(OCCC)C3)NC2=O)c(Cl)c1.CC#Cc1cc(C)c(CC(=O)NC2(C(=O)OC)CCCC(OCCC)C2)c(Cl)c1.

What is the InChIKey of 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate?

The InChIKey is GXLDVJISKFZBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO4.C22H26ClNO3/c1-5-8-17-12-16(3)19(20(24)13-17)14-21(26)25-23(22(27)28-4)10-7-9-18(15-23)29-11-6-2;1-4-7-15-11-14(3)18(17(23)12-15)19-20(25)22(24-21(19)26)9-6-8-16(13-22)27-10-5-2/h12-13,18H,6-7,9-11,14-15H2,1-4H3,(H,25,26);11-12,16,25H,5-6,8-10,13H2,1-3H3,(H,24,26).

What are the key properties of 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate?

3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate has a molecular weight of 807.86 g/mol, XLogP of 8.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methyl-4-prop-1-ynylphenyl)-4-hydroxy-7-propoxy-1-azaspiro[4.5]dec-3-en-2-one;methyl 1-[[2-(2-chloro-6-methyl-4-prop-1-ynylphenyl)acetyl]amino]-3-propoxycyclohexane-1-carboxylate is sourced from PubChem (CID 164991455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).