3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide

C28H36N8O2 — CID 123480235

IUPAC3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide
SMILESCC1CCCC(NC(=O)N2CCCCC2)CC1Cc1nnc(C(N)=O)c(Nc2ccc3cccnc3c2)n1
InChIInChI=1S/C28H36N8O2/c1-18-7-5-9-21(32-28(38)36-13-3-2-4-14-36)15-20(18)16-24-33-27(25(26(29)37)35-34-24)31-22-11-10-19-8-6-12-30-23(19)17-22/h6,8,10-12,17-18,20-21H,2-5,7,9,13-16H2,1H3,(H2,29,37)(H,32,38)(H,31,33,34)
InChIKeyAUEQTLZBUYQIOW-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.20
Rot. Bonds6

About 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide

3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide (PubChem CID 123480235) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide
PubChem CID123480235
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide
SMILESCC1CCCC(NC(=O)N2CCCCC2)CC1Cc1nnc(C(N)=O)c(Nc2ccc3cccnc3c2)n1
InChIInChI=1S/C28H36N8O2/c1-18-7-5-9-21(32-28(38)36-13-3-2-4-14-36)15-20(18)16-24-33-27(25(26(29)37)35-34-24)31-22-11-10-19-8-6-12-30-23(19)17-22/h6,8,10-12,17-18,20-21H,2-5,7,9,13-16H2,1H3,(H2,29,37)(H,32,38)(H,31,33,34)
InChIKeyAUEQTLZBUYQIOW-UHFFFAOYSA-N
XLogP4.20
TPSA139.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate
CID 123376271
5-[(2R,3S)-3-[2-(dimethylamino)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-(quinolin-7-ylamino)pyrazine-2-carboxamide
CID 158002452
1-cyclohexyl-1-methyl-3-quinolin-7-ylurea
CID 69259812
cyclohexylmethyl N-quinolin-7-ylcarbamate
CID 69258697
(1-amino-1-oxobutan-2-yl)-[5-carbamoyl-4-(quinolin-7-ylamino)pyrimidin-2-yl]-dimethylazanium
CID 123760565
3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097603
3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 72705614
N-[(2R,3R)-1-[5-carbamoyl-6-(quinolin-6-ylamino)pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrole-2-carboxamide
CID 140930432
[(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate
CID 90308714
2-[(2-methylcyclohexyl)methylamino]pyridine-3-carboxamide
CID 55009920
cis-(1R,3S)-3-(azocane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 106324241
N-[(3R)-1-[6-carbamimidoyl-5-[4-(1-propanoylpiperidin-4-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]piperidine-1-carboxamide
CID 150887261

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide (CID 123480235) is 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide is CC1CCCC(NC(=O)N2CCCCC2)CC1Cc1nnc(C(N)=O)c(Nc2ccc3cccnc3c2)n1.
What is the InChIKey of 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide?
The InChIKey is AUEQTLZBUYQIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-18-7-5-9-21(32-28(38)36-13-3-2-4-14-36)15-20(18)16-24-33-27(25(26(29)37)35-34-24)31-22-11-10-19-8-6-12-30-23(19)17-22/h6,8,10-12,17-18,20-21H,2-5,7,9,13-16H2,1H3,(H2,29,37)(H,32,38)(H,31,33,34).
What are the key properties of 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide?
3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-6-(piperidine-1-carbonylamino)cycloheptyl]methyl]-5-(quinolin-7-ylamino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 123480235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).