methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate

C40H43N3O3 — CID 10508016

IUPACmethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
InChIInChI=1S/C40H43N3O3/c1-28-35(37(36(29(2)42-28)39(45)46-3)32-20-19-30-13-10-11-14-31(30)27-32)38(44)41-23-12-24-43-25-21-40(22-26-43,33-15-6-4-7-16-33)34-17-8-5-9-18-34/h4-11,13-20,27,37,42H,12,21-26H2,1-3H3,(H,41,44)
InChIKeyWQVIAEDJVNDIOB-UHFFFAOYSA-N
MW613.80 g/mol
LogP6.84
Rot. Bonds9

About methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 10508016) has the molecular formula C40H43N3O3 and a molecular weight of 613.80 g/mol. Its IUPAC name is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID10508016
Molecular FormulaC40H43N3O3
Molecular Weight613.80 g/mol
Exact Mass613.33
IUPAC Namemethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
InChIInChI=1S/C40H43N3O3/c1-28-35(37(36(29(2)42-28)39(45)46-3)32-20-19-30-13-10-11-14-31(30)27-32)38(44)41-23-12-24-43-25-21-40(22-26-43,33-15-6-4-7-16-33)34-17-8-5-9-18-34/h4-11,13-20,27,37,42H,12,21-26H2,1-3H3,(H,41,44)
InChIKeyWQVIAEDJVNDIOB-UHFFFAOYSA-N
XLogP6.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
CID 10627021
Methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10674896
Methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10793665
methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301041
methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383540
methyl (3S,4aR)-1-benzyl-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383915
methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384034
methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384042
ethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 118731816
Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 21354754
methyl 6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3863296
Methyl 4-(4-bromophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 21354752

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 10508016) is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1.
What is the InChIKey of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WQVIAEDJVNDIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O3/c1-28-35(37(36(29(2)42-28)39(45)46-3)32-20-19-30-13-10-11-14-31(30)27-32)38(44)41-23-12-24-43-25-21-40(22-26-43,33-15-6-4-7-16-33)34-17-8-5-9-18-34/h4-11,13-20,27,37,42H,12,21-26H2,1-3H3,(H,41,44).
What are the key properties of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate?
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 613.80 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10508016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).