3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C23H33N7O2 — CID 1170864

IUPAC3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12
InChIInChI=1S/C23H33N7O2/c1-17-6-5-7-18-14-19(22(31)24-21(17)18)15-29(9-8-28-10-12-32-13-11-28)16-20-25-26-27-30(20)23(2,3)4/h5-7,14H,8-13,15-16H2,1-4H3,(H,24,31)
InChIKeyXHTCCQDHGDXOBH-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.91
Rot. Bonds7

About 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1170864) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID1170864
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12
InChIInChI=1S/C23H33N7O2/c1-17-6-5-7-18-14-19(22(31)24-21(17)18)15-29(9-8-28-10-12-32-13-11-28)16-20-25-26-27-30(20)23(2,3)4/h5-7,14H,8-13,15-16H2,1-4H3,(H,24,31)
InChIKeyXHTCCQDHGDXOBH-UHFFFAOYSA-N
XLogP1.91
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 1170864) is 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12.
What is the InChIKey of 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is XHTCCQDHGDXOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-17-6-5-7-18-14-19(22(31)24-21(17)18)15-29(9-8-28-10-12-32-13-11-28)16-20-25-26-27-30(20)23(2,3)4/h5-7,14H,8-13,15-16H2,1-4H3,(H,24,31).
What are the key properties of 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 439.56 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).