N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide

C22H36N6O2 — CID 47031263

IUPACN,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCC(C(=O)N2CCCC2c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C22H36N6O2/c1-3-25(4-2)22(30)26-15-11-17(12-16-26)21(29)27-14-8-9-18(27)20-24-23-19-10-6-5-7-13-28(19)20/h17-18H,3-16H2,1-2H3
InChIKeyDQUBTCVYWBDABC-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.84
Rot. Bonds4

About N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide

N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide (PubChem CID 47031263) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
PubChem CID47031263
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC NameN,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCC(C(=O)N2CCCC2c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C22H36N6O2/c1-3-25(4-2)22(30)26-15-11-17(12-16-26)21(29)27-14-8-9-18(27)20-24-23-19-10-6-5-7-13-28(19)20/h17-18H,3-16H2,1-2H3
InChIKeyDQUBTCVYWBDABC-UHFFFAOYSA-N
XLogP2.84
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42892566
cyclopentyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 45802662
4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
cyclopropyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 53515801
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 75770504
3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
CID 92578883
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
1-[3-[1-(Cyclohexylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263077
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 70787609
5-oxo-1-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 71897323
(4S)-1-cyclopentyl-4-[2-ethyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 97436882

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide (CID 47031263) is N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide is CCN(CC)C(=O)N1CCC(C(=O)N2CCCC2c2nnc3n2CCCCC3)CC1.
What is the InChIKey of N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide?
The InChIKey is DQUBTCVYWBDABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-3-25(4-2)22(30)26-15-11-17(12-16-26)21(29)27-14-8-9-18(27)20-24-23-19-10-6-5-7-13-28(19)20/h17-18H,3-16H2,1-2H3.
What are the key properties of N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide?
N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 47031263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).