N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide

C21H30N6O2 — CID 131670091

IUPACN-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide
SMILESCCC(C)NC(=O)c1nnc2n1CC1(CCN(Cc3ccncc3)CC1)COC2
InChIInChI=1S/C21H30N6O2/c1-3-16(2)23-20(28)19-25-24-18-13-29-15-21(14-27(18)19)6-10-26(11-7-21)12-17-4-8-22-9-5-17/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H,23,28)
InChIKeyWURDUTZADVDKHW-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.01
Rot. Bonds5

About N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide

N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide (PubChem CID 131670091) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide
PubChem CID131670091
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide
SMILESCCC(C)NC(=O)c1nnc2n1CC1(CCN(Cc3ccncc3)CC1)COC2
InChIInChI=1S/C21H30N6O2/c1-3-16(2)23-20(28)19-25-24-18-13-29-15-21(14-27(18)19)6-10-26(11-7-21)12-17-4-8-22-9-5-17/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H,23,28)
InChIKeyWURDUTZADVDKHW-UHFFFAOYSA-N
XLogP2.01
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-1'-[(4-ethylphenyl)methyl]spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide
CID 131670094
N-propan-2-yl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
CID 155899912
3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399465
1'-[(3-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)spiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155836435
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
2-(dimethylamino)-1-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone
CID 97399466
1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155833513
1-methylsulfonyl-7-(pyridin-4-ylmethyl)-1,7-diazaspiro[3.5]nonane
CID 97412786
(3S)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580024
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
3-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 103729349
2-hydroxy-1-[7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]ethanone
CID 97472798

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide?
The IUPAC name of N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide (CID 131670091) is N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide is CCC(C)NC(=O)c1nnc2n1CC1(CCN(Cc3ccncc3)CC1)COC2.
What is the InChIKey of N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide?
The InChIKey is WURDUTZADVDKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-3-16(2)23-20(28)19-25-24-18-13-29-15-21(14-27(18)19)6-10-26(11-7-21)12-17-4-8-22-9-5-17/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H,23,28).
What are the key properties of N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide?
N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1'-(pyridin-4-ylmethyl)spiro[7,9-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazepine-6,4'-piperidine]-3-carboxamide is sourced from PubChem (CID 131670091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).