[3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate

C32H31N5O2 — CID 118289966

IUPAC[3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate
SMILESCc1ccc(OC(=O)Nc2ccc(N3CCCN(Cc4ccccc4)CC3)nc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H31N5O2/c1-24-8-14-29(20-30(24)27-11-9-25(21-33)10-12-27)39-32(38)35-28-13-15-31(34-22-28)37-17-5-16-36(18-19-37)23-26-6-3-2-4-7-26/h2-4,6-15,20,22H,5,16-19,23H2,1H3,(H,35,38)
InChIKeyHVKBDJKSTJMQIL-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.25
Rot. Bonds6

About [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate

[3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate (PubChem CID 118289966) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate
PubChem CID118289966
Molecular FormulaC32H31N5O2
Molecular Weight517.63 g/mol
Exact Mass517.25
IUPAC Name[3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate
SMILESCc1ccc(OC(=O)Nc2ccc(N3CCCN(Cc4ccccc4)CC3)nc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H31N5O2/c1-24-8-14-29(20-30(24)27-11-9-25(21-33)10-12-27)39-32(38)35-28-13-15-31(34-22-28)37-17-5-16-36(18-19-37)23-26-6-3-2-4-7-26/h2-4,6-15,20,22H,5,16-19,23H2,1H3,(H,35,38)
InChIKeyHVKBDJKSTJMQIL-UHFFFAOYSA-N
XLogP6.25
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate?
The IUPAC name of [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate (CID 118289966) is [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate?
The canonical SMILES for [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate is Cc1ccc(OC(=O)Nc2ccc(N3CCCN(Cc4ccccc4)CC3)nc2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate?
The InChIKey is HVKBDJKSTJMQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-24-8-14-29(20-30(24)27-11-9-25(21-33)10-12-27)39-32(38)35-28-13-15-31(34-22-28)37-17-5-16-36(18-19-37)23-26-6-3-2-4-7-26/h2-4,6-15,20,22H,5,16-19,23H2,1H3,(H,35,38).
What are the key properties of [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate?
[3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyanophenyl)-4-methylphenyl] N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 118289966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).