[(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate

C24H30N8O3 — CID 90308714

IUPAC[(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate
SMILESCC(C)(C)[C@@]1(OC(N)=O)CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C24H30N8O3/c1-23(2,3)24(35-21(26)34)11-5-4-8-17(24)29-22-30-20(18(19(25)33)31-32-22)28-15-9-10-16-14(13-15)7-6-12-27-16/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H2,25,33)(H2,26,34)(H2,28,29,30,32)/t17-,24-/m1/s1
InChIKeyFHIKNSLMYXNLJZ-MZNJEOGPSA-N
MW478.56 g/mol
LogP3.50
Rot. Bonds6

About [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate

[(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate (PubChem CID 90308714) has the molecular formula C24H30N8O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate
PubChem CID90308714
Molecular FormulaC24H30N8O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Name[(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate
SMILESCC(C)(C)[C@@]1(OC(N)=O)CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C24H30N8O3/c1-23(2,3)24(35-21(26)34)11-5-4-8-17(24)29-22-30-20(18(19(25)33)31-32-22)28-15-9-10-16-14(13-15)7-6-12-27-16/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H2,25,33)(H2,26,34)(H2,28,29,30,32)/t17-,24-/m1/s1
InChIKeyFHIKNSLMYXNLJZ-MZNJEOGPSA-N
XLogP3.50
TPSA171.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate?
The IUPAC name of [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate (CID 90308714) is [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate.
What is the SMILES notation for [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate?
The canonical SMILES for [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate is CC(C)(C)[C@@]1(OC(N)=O)CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2ccc3ncccc3c2)n1.
What is the InChIKey of [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate?
The InChIKey is FHIKNSLMYXNLJZ-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H30N8O3/c1-23(2,3)24(35-21(26)34)11-5-4-8-17(24)29-22-30-20(18(19(25)33)31-32-22)28-15-9-10-16-14(13-15)7-6-12-27-16/h6-7,9-10,12-13,17H,4-5,8,11H2,1-3H3,(H2,25,33)(H2,26,34)(H2,28,29,30,32)/t17-,24-/m1/s1.
What are the key properties of [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate?
[(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate has a molecular weight of 478.56 g/mol, XLogP of 3.50, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-tert-butyl-2-[[6-carbamoyl-5-(quinolin-6-ylamino)-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate is sourced from PubChem (CID 90308714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).