5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one

C29H37N5O2 — CID 25119436

IUPAC5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one
SMILESCOCC(C)N1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc(CC3=NCCN3)cc2)C1=O
InChIInChI=1S/C29H37N5O2/c1-20-9-14-25-26(17-20)33(24-12-10-22(11-13-24)18-27-30-15-16-31-27)29(35)34(21(2)19-36-3)32-28(25)23-7-5-4-6-8-23/h9-14,17,21,23H,4-8,15-16,18-19H2,1-3H3,(H,30,31)
InChIKeyDJVUCKCWHGZAHG-UHFFFAOYSA-N
MW487.65 g/mol
LogP5.43
Rot. Bonds7

About 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one

5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one (PubChem CID 25119436) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one
PubChem CID25119436
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one
SMILESCOCC(C)N1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc(CC3=NCCN3)cc2)C1=O
InChIInChI=1S/C29H37N5O2/c1-20-9-14-25-26(17-20)33(24-12-10-22(11-13-24)18-27-30-15-16-31-27)29(35)34(21(2)19-36-3)32-28(25)23-7-5-4-6-8-23/h9-14,17,21,23H,4-8,15-16,18-19H2,1-3H3,(H,30,31)
InChIKeyDJVUCKCWHGZAHG-UHFFFAOYSA-N
XLogP5.43
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one (CID 25119436) is 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one is COCC(C)N1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc(CC3=NCCN3)cc2)C1=O.
What is the InChIKey of 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one?
The InChIKey is DJVUCKCWHGZAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-20-9-14-25-26(17-20)33(24-12-10-22(11-13-24)18-27-30-15-16-31-27)29(35)34(21(2)19-36-3)32-28(25)23-7-5-4-6-8-23/h9-14,17,21,23H,4-8,15-16,18-19H2,1-3H3,(H,30,31).
What are the key properties of 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one has a molecular weight of 487.65 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-3-(1-methoxypropan-2-yl)-8-methyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 25119436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).