4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide

C22H38N6O2 — CID 55911148

IUPAC4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H38N6O2/c29-21(23-11-6-15-28-22(30)27-14-5-4-10-20(27)24-28)26-13-7-12-25(16-17-26)18-19-8-2-1-3-9-19/h19H,1-18H2,(H,23,29)
InChIKeyJOOIPCYQJOPGTF-UHFFFAOYSA-N
MW418.59 g/mol
LogP2.07
Rot. Bonds6

About 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide

4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 55911148) has the molecular formula C22H38N6O2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID55911148
Molecular FormulaC22H38N6O2
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC Name4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H38N6O2/c29-21(23-11-6-15-28-22(30)27-14-5-4-10-20(27)24-28)26-13-7-12-25(16-17-26)18-19-8-2-1-3-9-19/h19H,1-18H2,(H,23,29)
InChIKeyJOOIPCYQJOPGTF-UHFFFAOYSA-N
XLogP2.07
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide (CID 55911148) is 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide is O=C(NCCCn1nc2n(c1=O)CCCC2)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JOOIPCYQJOPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2/c29-21(23-11-6-15-28-22(30)27-14-5-4-10-20(27)24-28)26-13-7-12-25(16-17-26)18-19-8-2-1-3-9-19/h19H,1-18H2,(H,23,29).
What are the key properties of 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 418.59 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55911148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).