tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C42H51N3O7 — CID 59177645

About tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177645) has the molecular formula C42H51N3O7 and a molecular weight of 709.88 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177645
• Molecular Formula: C42H51N3O7
• Molecular Weight: 709.88 g/mol
• Exact Mass: 709.37
• IUPAC Name: tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)C2=C(c3cccc(OCc4cc(OC)cc(OC)c4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21
• InChI: InChI=1S/C42H51N3O7/c1-42(2,3)52-41(47)44-19-17-36(30-11-9-12-33(23-30)51-28-29-21-34(49-5)24-35(22-29)50-6)38(27-44)40(46)45(32-15-16-32)26-31-25-43(18-10-20-48-4)39-14-8-7-13-37(31)39/h7-9,11-14,21-25,32H,10,15-20,26-28H2,1-6H3
• InChIKey: DYMPARNRFQSYKB-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 91.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.88
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177645) is tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCCCn1cc(CN(C(=O)C2=C(c3cccc(OCc4cc(OC)cc(OC)c4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is DYMPARNRFQSYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O7/c1-42(2,3)52-41(47)44-19-17-36(30-11-9-12-33(23-30)51-28-29-21-34(49-5)24-35(22-29)50-6)38(27-44)40(46)45(32-15-16-32)26-31-25-43(18-10-20-48-4)39-14-8-7-13-37(31)39/h7-9,11-14,21-25,32H,10,15-20,26-28H2,1-6H3.

What are the key properties of tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 709.88 g/mol, XLogP of 7.86, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).