5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one

C30H36N6O2 — CID 69406728

IUPAC5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(N(C)c3ccn[nH]3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C30H36N6O2/c1-21-8-13-26-27(20-21)35(24-11-9-23(10-12-24)34(2)28-14-17-31-32-28)30(37)36(25-15-18-38-19-16-25)33-29(26)22-6-4-3-5-7-22/h8-14,17,20,22,25H,3-7,15-16,18-19H2,1-2H3,(H,31,32)
InChIKeyIOWLSMXHTVHMTO-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.52
Rot. Bonds5

About 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one

5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one (PubChem CID 69406728) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
PubChem CID69406728
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(N(C)c3ccn[nH]3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C30H36N6O2/c1-21-8-13-26-27(20-21)35(24-11-9-23(10-12-24)34(2)28-14-17-31-32-28)30(37)36(25-15-18-38-19-16-25)33-29(26)22-6-4-3-5-7-22/h8-14,17,20,22,25H,3-7,15-16,18-19H2,1-2H3,(H,31,32)
InChIKeyIOWLSMXHTVHMTO-UHFFFAOYSA-N
XLogP6.52
TPSA77.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one (CID 69406728) is 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(N(C)c3ccn[nH]3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The InChIKey is IOWLSMXHTVHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-21-8-13-26-27(20-21)35(24-11-9-23(10-12-24)34(2)28-14-17-31-32-28)30(37)36(25-15-18-38-19-16-25)33-29(26)22-6-4-3-5-7-22/h8-14,17,20,22,25H,3-7,15-16,18-19H2,1-2H3,(H,31,32).
What are the key properties of 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one has a molecular weight of 512.66 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-8-methyl-1-[4-[methyl(1H-pyrazol-5-yl)amino]phenyl]-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69406728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).