1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one

C28H39ClN2O4 — CID 142261102

About 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one

1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one (PubChem CID 142261102) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one
• PubChem CID: 142261102
• Molecular Formula: C28H39ClN2O4
• Molecular Weight: 503.08 g/mol
• Exact Mass: 502.26
• IUPAC Name: 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one
• SMILES: COCC1=C(OC)C=C(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC=C1
• InChI: InChI=1S/C28H39ClN2O4/c1-33-19-22-8-4-6-21(16-27(22)34-2)7-5-13-31-14-11-20(12-15-31)9-10-26(32)23-17-24(29)25(30)18-28(23)35-3/h4,8,16-18,20H,5-7,9-15,19,30H2,1-3H3
• InChIKey: GUGQYEFXMUJLGH-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.08
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one?

The IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one (CID 142261102) is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one is COCC1=C(OC)C=C(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC=C1.

What is the InChIKey of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one?

The InChIKey is GUGQYEFXMUJLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN2O4/c1-33-19-22-8-4-6-21(16-27(22)34-2)7-5-13-31-14-11-20(12-15-31)9-10-26(32)23-17-24(29)25(30)18-28(23)35-3/h4,8,16-18,20H,5-7,9-15,19,30H2,1-3H3.

What are the key properties of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one?

1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one has a molecular weight of 503.08 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 142261102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).