cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate

C37H42N4O3 — CID 143006004

IUPACcyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
SMILESCc1ccc(C(=O)N(Cc2cccc(CNC(=O)OCC3=CC=CC=CC3)c2)C2CCN(Cc3cc(C)ccn3)CC2)cc1
InChIInChI=1S/C37H42N4O3/c1-28-12-14-33(15-13-28)36(42)41(35-17-20-40(21-18-35)26-34-22-29(2)16-19-38-34)25-32-11-7-10-31(23-32)24-39-37(43)44-27-30-8-5-3-4-6-9-30/h3-8,10-16,19,22-23,35H,9,17-18,20-21,24-27H2,1-2H3,(H,39,43)
InChIKeyKMQOJVOBXBXKSW-UHFFFAOYSA-N
MW590.77 g/mol
LogP6.67
Rot. Bonds10

About cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate

cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 143006004) has the molecular formula C37H42N4O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namecyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
PubChem CID143006004
Molecular FormulaC37H42N4O3
Molecular Weight590.77 g/mol
Exact Mass590.33
IUPAC Namecyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
SMILESCc1ccc(C(=O)N(Cc2cccc(CNC(=O)OCC3=CC=CC=CC3)c2)C2CCN(Cc3cc(C)ccn3)CC2)cc1
InChIInChI=1S/C37H42N4O3/c1-28-12-14-33(15-13-28)36(42)41(35-17-20-40(21-18-35)26-34-22-29(2)16-19-38-34)25-32-11-7-10-31(23-32)24-39-37(43)44-27-30-8-5-3-4-6-9-30/h3-8,10-16,19,22-23,35H,9,17-18,20-21,24-27H2,1-2H3,(H,39,43)
InChIKeyKMQOJVOBXBXKSW-UHFFFAOYSA-N
XLogP6.67
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

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ethyl 4-[acetyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate (CID 143006004) is cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate is Cc1ccc(C(=O)N(Cc2cccc(CNC(=O)OCC3=CC=CC=CC3)c2)C2CCN(Cc3cc(C)ccn3)CC2)cc1.
What is the InChIKey of cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is KMQOJVOBXBXKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-28-12-14-33(15-13-28)36(42)41(35-17-20-40(21-18-35)26-34-22-29(2)16-19-38-34)25-32-11-7-10-31(23-32)24-39-37(43)44-27-30-8-5-3-4-6-9-30/h3-8,10-16,19,22-23,35H,9,17-18,20-21,24-27H2,1-2H3,(H,39,43).
What are the key properties of cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate?
cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 590.77 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-trien-1-ylmethyl N-[[3-[[(4-methylbenzoyl)-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 143006004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).