tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C37H38N2O3 — CID 59177560

IUPACtert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccccc3)c2)=C(C(=O)N(Cc2cccc3ccccc23)C2CC2)C1
InChIInChI=1S/C37H38N2O3/c1-37(2,3)42-36(41)38-22-21-33(29-16-10-15-28(23-29)26-11-5-4-6-12-26)34(25-38)35(40)39(31-19-20-31)24-30-17-9-14-27-13-7-8-18-32(27)30/h4-18,23,31H,19-22,24-25H2,1-3H3
InChIKeyVMINNDHQYUUODE-UHFFFAOYSA-N
MW558.72 g/mol
LogP8.09
Rot. Bonds6

About tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177560) has the molecular formula C37H38N2O3 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59177560
Molecular FormulaC37H38N2O3
Molecular Weight558.72 g/mol
Exact Mass558.29
IUPAC Nametert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccccc3)c2)=C(C(=O)N(Cc2cccc3ccccc23)C2CC2)C1
InChIInChI=1S/C37H38N2O3/c1-37(2,3)42-36(41)38-22-21-33(29-16-10-15-28(23-29)26-11-5-4-6-12-26)34(25-38)35(40)39(31-19-20-31)24-30-17-9-14-27-13-7-8-18-32(27)30/h4-18,23,31H,19-22,24-25H2,1-3H3
InChIKeyVMINNDHQYUUODE-UHFFFAOYSA-N
XLogP8.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177560) is tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccccc3)c2)=C(C(=O)N(Cc2cccc3ccccc23)C2CC2)C1.
What is the InChIKey of tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VMINNDHQYUUODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O3/c1-37(2,3)42-36(41)38-22-21-33(29-16-10-15-28(23-29)26-11-5-4-6-12-26)34(25-38)35(40)39(31-19-20-31)24-30-17-9-14-27-13-7-8-18-32(27)30/h4-18,23,31H,19-22,24-25H2,1-3H3.
What are the key properties of tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 558.72 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).