6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one

C27H31ClN4O4 — CID 69402730

IUPAC6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2ccc(Cl)c(C(O)CC(NCc3ccc4c(c3)NC(=O)CO4)C3CCCNC3)c2n1
InChIInChI=1S/C27H31ClN4O4/c1-35-25-9-6-17-5-7-19(28)26(27(17)32-25)22(33)12-20(18-3-2-10-29-14-18)30-13-16-4-8-23-21(11-16)31-24(34)15-36-23/h4-9,11,18,20,22,29-30,33H,2-3,10,12-15H2,1H3,(H,31,34)
InChIKeyXQPJPBBYTOKZGI-UHFFFAOYSA-N
MW511.02 g/mol
LogP3.81
Rot. Bonds8

About 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 69402730) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID69402730
Molecular FormulaC27H31ClN4O4
Molecular Weight511.02 g/mol
Exact Mass510.20
IUPAC Name6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2ccc(Cl)c(C(O)CC(NCc3ccc4c(c3)NC(=O)CO4)C3CCCNC3)c2n1
InChIInChI=1S/C27H31ClN4O4/c1-35-25-9-6-17-5-7-19(28)26(27(17)32-25)22(33)12-20(18-3-2-10-29-14-18)30-13-16-4-8-23-21(11-16)31-24(34)15-36-23/h4-9,11,18,20,22,29-30,33H,2-3,10,12-15H2,1H3,(H,31,34)
InChIKeyXQPJPBBYTOKZGI-UHFFFAOYSA-N
XLogP3.81
TPSA104.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
CID 69439334
6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989635
6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 69400957
6-[[[3-hydroxy-3-(3-methoxyquinolin-5-yl)-1-piperidin-3-ylpropyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 69432638
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
6-[[[8-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989649
6-[[[4-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]morpholin-2-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989584
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
6-[[[8-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58989579
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-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075541
6-[(cyclopentyloxyamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075747

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one (CID 69402730) is 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one is COc1ccc2ccc(Cl)c(C(O)CC(NCc3ccc4c(c3)NC(=O)CO4)C3CCCNC3)c2n1.
What is the InChIKey of 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XQPJPBBYTOKZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-35-25-9-6-17-5-7-19(28)26(27(17)32-25)22(33)12-20(18-3-2-10-29-14-18)30-13-16-4-8-23-21(11-16)31-24(34)15-36-23/h4-9,11,18,20,22,29-30,33H,2-3,10,12-15H2,1H3,(H,31,34).
What are the key properties of 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 511.02 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 69402730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).