1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

C21H37N7O2 — CID 25379471

IUPAC1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C21H37N7O2/c29-21(27-10-5-9-26(12-13-27)19-6-2-1-3-7-19)8-4-11-28-20(22-23-24-28)18-25-14-16-30-17-15-25/h19H,1-18H2
InChIKeyMBENYVBLJWSMBJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP1.15
Rot. Bonds7

About 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 25379471) has the molecular formula C21H37N7O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID25379471
Molecular FormulaC21H37N7O2
Molecular Weight419.57 g/mol
Exact Mass419.30
IUPAC Name1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C21H37N7O2/c29-21(27-10-5-9-26(12-13-27)19-6-2-1-3-7-19)8-4-11-28-20(22-23-24-28)18-25-14-16-30-17-15-25/h19H,1-18H2
InChIKeyMBENYVBLJWSMBJ-UHFFFAOYSA-N
XLogP1.15
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 26398739
1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 134086485
4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-(2-morpholin-4-ylethyl)butanamide
CID 24819328
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]butan-1-one
CID 28685441
1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 97277818
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 45199802
N-(2-methyl-2-morpholin-4-ylpropyl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 24794167
N-(cyclobutylmethyl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 45221297
ethyl (2S)-1-[3-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]propanoyl]piperidine-2-carboxylate
CID 25382715
1-[4-[4-(oxan-4-yl)piperazin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 131949700
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one
CID 83634844
N-[(3-methyl-4-pyridinyl)methyl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butanamide
CID 72923800

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (CID 25379471) is 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is O=C(CCCn1nnnc1CN1CCOCC1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is MBENYVBLJWSMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O2/c29-21(27-10-5-9-26(12-13-27)19-6-2-1-3-7-19)8-4-11-28-20(22-23-24-28)18-25-14-16-30-17-15-25/h19H,1-18H2.
What are the key properties of 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 419.57 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 25379471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).