1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane

C42H59N5O5 — CID 143494823

About 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane

1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane (PubChem CID 143494823) has the molecular formula C42H59N5O5 and a molecular weight of 713.96 g/mol. Its IUPAC name is 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane.

Molecular Properties

• Compound Name: 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane
• PubChem CID: 143494823
• Molecular Formula: C42H59N5O5
• Molecular Weight: 713.96 g/mol
• Exact Mass: 713.45
• IUPAC Name: 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane
• SMILES: CC1CCCC(C)(C)C1.COc1c(CN2CCCCC2C(N)=O)cccc1-c1cc(C(=O)NC(CC2=CC=CCC=C2)CN(C)C)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H41N5O5.C9H18/c1-36(2)22-27(17-23-11-6-4-5-7-12-23)35-33(40)26-18-25(19-28(20-26)38(41)42)29-14-10-13-24(31(29)43-3)21-37-16-9-8-15-30(37)32(34)39;1-8-5-4-6-9(2,3)7-8/h4,6-7,10-14,18-20,27,30H,5,8-9,15-17,21-22H2,1-3H3,(H2,34,39)(H,35,40);8H,4-7H2,1-3H3
• InChIKey: MGKCCQQKHKTXID-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.96
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane?

The IUPAC name of 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane (CID 143494823) is 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane.

What is the SMILES notation for 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane?

The canonical SMILES for 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane is CC1CCCC(C)(C)C1.COc1c(CN2CCCCC2C(N)=O)cccc1-c1cc(C(=O)NC(CC2=CC=CCC=C2)CN(C)C)cc([N+](=O)[O-])c1.

What is the InChIKey of 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane?

The InChIKey is MGKCCQQKHKTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5.C9H18/c1-36(2)22-27(17-23-11-6-4-5-7-12-23)35-33(40)26-18-25(19-28(20-26)38(41)42)29-14-10-13-24(31(29)43-3)21-37-16-9-8-15-30(37)32(34)39;1-8-5-4-6-9(2,3)7-8/h4,6-7,10-14,18-20,27,30H,5,8-9,15-17,21-22H2,1-3H3,(H2,34,39)(H,35,40);8H,4-7H2,1-3H3.

What are the key properties of 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane?

1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane has a molecular weight of 713.96 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[[1-cyclohepta-1,3,6-trien-1-yl-3-(dimethylamino)propan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxamide;1,1,3-trimethylcyclohexane is sourced from PubChem (CID 143494823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).