N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide

C19H26N6O3 — CID 87739288

IUPACN-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide
SMILESCc1ccc2nc(NNC(=O)C3(CN(O)C=O)C[C@H](C)C[C@H](C)C3)nnc2c1
InChIInChI=1S/C19H26N6O3/c1-12-4-5-15-16(7-12)21-23-18(20-15)24-22-17(27)19(10-25(28)11-26)8-13(2)6-14(3)9-19/h4-5,7,11,13-14,28H,6,8-10H2,1-3H3,(H,22,27)(H,20,23,24)/t13-,14+,19?
InChIKeyJZLJSTDOAJVCDA-FSWDVZBNSA-N
MW386.46 g/mol
LogP2.07
Rot. Bonds6

About N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide

N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide (PubChem CID 87739288) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide
PubChem CID87739288
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC NameN-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide
SMILESCc1ccc2nc(NNC(=O)C3(CN(O)C=O)C[C@H](C)C[C@H](C)C3)nnc2c1
InChIInChI=1S/C19H26N6O3/c1-12-4-5-15-16(7-12)21-23-18(20-15)24-22-17(27)19(10-25(28)11-26)8-13(2)6-14(3)9-19/h4-5,7,11,13-14,28H,6,8-10H2,1-3H3,(H,22,27)(H,20,23,24)/t13-,14+,19?
InChIKeyJZLJSTDOAJVCDA-FSWDVZBNSA-N
XLogP2.07
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?
The IUPAC name of N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide (CID 87739288) is N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide.
What is the SMILES notation for N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?
The canonical SMILES for N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide is Cc1ccc2nc(NNC(=O)C3(CN(O)C=O)C[C@H](C)C[C@H](C)C3)nnc2c1.
What is the InChIKey of N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?
The InChIKey is JZLJSTDOAJVCDA-FSWDVZBNSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-12-4-5-15-16(7-12)21-23-18(20-15)24-22-17(27)19(10-25(28)11-26)8-13(2)6-14(3)9-19/h4-5,7,11,13-14,28H,6,8-10H2,1-3H3,(H,22,27)(H,20,23,24)/t13-,14+,19?.
What are the key properties of N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?
N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide has a molecular weight of 386.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5S)-3,5-dimethyl-1-[[(7-methyl-1,2,4-benzotriazin-3-yl)amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide is sourced from PubChem (CID 87739288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).