6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride

C27H30Cl2N6O2 — CID 44529509

IUPAC6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.Cn1ncc2c3c(CCN4CCC(NCc5ccc6c(c5)NC(=O)CO6)CC4)c(Cl)cnc3ccc21
InChIInChI=1S/C27H29ClN6O2.ClH/c1-33-24-4-3-22-27(20(24)14-31-33)19(21(28)15-30-22)8-11-34-9-6-18(7-10-34)29-13-17-2-5-25-23(12-17)32-26(35)16-36-25;/h2-5,12,14-15,18,29H,6-11,13,16H2,1H3,(H,32,35);1H
InChIKeyRSJUKRRFOTVILI-UHFFFAOYSA-N
MW541.48 g/mol
LogP4.32
Rot. Bonds6

About 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride

6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 44529509) has the molecular formula C27H30Cl2N6O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID44529509
Molecular FormulaC27H30Cl2N6O2
Molecular Weight541.48 g/mol
Exact Mass540.18
IUPAC Name6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.Cn1ncc2c3c(CCN4CCC(NCc5ccc6c(c5)NC(=O)CO6)CC4)c(Cl)cnc3ccc21
InChIInChI=1S/C27H29ClN6O2.ClH/c1-33-24-4-3-22-27(20(24)14-31-33)19(21(28)15-30-22)8-11-34-9-6-18(7-10-34)29-13-17-2-5-25-23(12-17)32-26(35)16-36-25;/h2-5,12,14-15,18,29H,6-11,13,16H2,1H3,(H,32,35);1H
InChIKeyRSJUKRRFOTVILI-UHFFFAOYSA-N
XLogP4.32
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride with MolForge

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Related Compounds

6-[[[1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 59398425
6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 143565391
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
1-[2-(9-chloro-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)ethyl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)piperidin-4-amine;dihydrochloride
CID 10348005
1-[2-(3-chloro-7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)piperidin-4-amine
CID 44529199
6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075521
6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989682
6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 71181315
7-chloro-1-methyl-8-[2-[4-([1,3]oxathiolo[5,4-b]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 24890653
7-chloro-8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-1-methyl-1,5-naphthyridin-2-one
CID 24888266
6-[[[(3S,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
CID 68508078
7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82498132

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 44529509) is 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride is Cl.Cn1ncc2c3c(CCN4CCC(NCc5ccc6c(c5)NC(=O)CO6)CC4)c(Cl)cnc3ccc21.
What is the InChIKey of 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is RSJUKRRFOTVILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2.ClH/c1-33-24-4-3-22-27(20(24)14-31-33)19(21(28)15-30-22)8-11-34-9-6-18(7-10-34)29-13-17-2-5-25-23(12-17)32-26(35)16-36-25;/h2-5,12,14-15,18,29H,6-11,13,16H2,1H3,(H,32,35);1H.
What are the key properties of 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 541.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-(8-chloro-3-methylpyrazolo[4,5-f]quinolin-9-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 44529509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).