tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate

C30H35N3O3 — CID 69028797

IUPACtert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate
SMILESCc1cccc(C2CCN(C(=O)c3cccc(N(Cc4ccncc4)C(=O)OC(C)(C)C)c3)CC2)c1
InChIInChI=1S/C30H35N3O3/c1-22-7-5-8-25(19-22)24-13-17-32(18-14-24)28(34)26-9-6-10-27(20-26)33(29(35)36-30(2,3)4)21-23-11-15-31-16-12-23/h5-12,15-16,19-20,24H,13-14,17-18,21H2,1-4H3
InChIKeyRNMDSVOLPLWIMA-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.35
Rot. Bonds5

About tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate

tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate (PubChem CID 69028797) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate
PubChem CID69028797
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Nametert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate
SMILESCc1cccc(C2CCN(C(=O)c3cccc(N(Cc4ccncc4)C(=O)OC(C)(C)C)c3)CC2)c1
InChIInChI=1S/C30H35N3O3/c1-22-7-5-8-25(19-22)24-13-17-32(18-14-24)28(34)26-9-6-10-27(20-26)33(29(35)36-30(2,3)4)21-23-11-15-31-16-12-23/h5-12,15-16,19-20,24H,13-14,17-18,21H2,1-4H3
InChIKeyRNMDSVOLPLWIMA-UHFFFAOYSA-N
XLogP6.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate (CID 69028797) is tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate is Cc1cccc(C2CCN(C(=O)c3cccc(N(Cc4ccncc4)C(=O)OC(C)(C)C)c3)CC2)c1.
What is the InChIKey of tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate?
The InChIKey is RNMDSVOLPLWIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22-7-5-8-25(19-22)24-13-17-32(18-14-24)28(34)26-9-6-10-27(20-26)33(29(35)36-30(2,3)4)21-23-11-15-31-16-12-23/h5-12,15-16,19-20,24H,13-14,17-18,21H2,1-4H3.
What are the key properties of tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate?
tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate has a molecular weight of 485.63 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 69028797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).