N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

C17H28N6O — CID 56908250

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)C1CC2(CCNCC2)CN1
InChIInChI=1S/C17H28N6O/c24-16(13-10-17(12-20-13)5-7-18-8-6-17)19-11-15-22-21-14-4-2-1-3-9-23(14)15/h13,18,20H,1-12H2,(H,19,24)
InChIKeyGASLEGQEECXVLY-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.35
Rot. Bonds3

About N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 56908250) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID56908250
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)C1CC2(CCNCC2)CN1
InChIInChI=1S/C17H28N6O/c24-16(13-10-17(12-20-13)5-7-18-8-6-17)19-11-15-22-21-14-4-2-1-3-9-23(14)15/h13,18,20H,1-12H2,(H,19,24)
InChIKeyGASLEGQEECXVLY-UHFFFAOYSA-N
XLogP0.35
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide (CID 56908250) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCc1nnc2n1CCCCC2)C1CC2(CCNCC2)CN1.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is GASLEGQEECXVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c24-16(13-10-17(12-20-13)5-7-18-8-6-17)19-11-15-22-21-14-4-2-1-3-9-23(14)15/h13,18,20H,1-12H2,(H,19,24).
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 56908250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).