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

C30H36N6O2 — CID 91501936

IUPAC5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCc3ccn[nH]3)cc1)C(=O)N(C1CCCCO1)N=C2C1CCCCC1
InChIInChI=1S/C30H36N6O2/c1-21-10-15-26-27(19-21)35(25-13-11-23(12-14-25)31-20-24-16-17-32-33-24)30(37)36(28-9-5-6-18-38-28)34-29(26)22-7-3-2-4-8-22/h10-17,19,22,28,31H,2-9,18,20H2,1H3,(H,32,33)
InChIKeyCUGQQFBXFATBIC-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.71
Rot. Bonds6

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

5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one (PubChem CID 91501936) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one
PubChem CID91501936
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCc3ccn[nH]3)cc1)C(=O)N(C1CCCCO1)N=C2C1CCCCC1
InChIInChI=1S/C30H36N6O2/c1-21-10-15-26-27(19-21)35(25-13-11-23(12-14-25)31-20-24-16-17-32-33-24)30(37)36(28-9-5-6-18-38-28)34-29(26)22-7-3-2-4-8-22/h10-17,19,22,28,31H,2-9,18,20H2,1H3,(H,32,33)
InChIKeyCUGQQFBXFATBIC-UHFFFAOYSA-N
XLogP6.71
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one (CID 91501936) is 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCc3ccn[nH]3)cc1)C(=O)N(C1CCCCO1)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is CUGQQFBXFATBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-21-10-15-26-27(19-21)35(25-13-11-23(12-14-25)31-20-24-16-17-32-33-24)30(37)36(28-9-5-6-18-38-28)34-29(26)22-7-3-2-4-8-22/h10-17,19,22,28,31H,2-9,18,20H2,1H3,(H,32,33).
What are the key properties of 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 512.66 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 91501936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).