6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one

C23H20ClN9O2 — CID 118953713

IUPAC6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
SMILESCc1nnnn1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)n1
InChIInChI=1S/C23H20ClN9O2/c1-13(27-23-26-8-6-21(29-23)33-14(2)30-31-32-33)17-9-15-10-18(24)20(11-19(15)28-22(17)34)35-12-16-5-3-4-7-25-16/h3-11,13H,12H2,1-2H3,(H,28,34)(H,26,27,29)/t13-/m0/s1
InChIKeyHIVADYDAUZLZDE-ZDUSSCGKSA-N
MW489.93 g/mol
LogP3.40
Rot. Bonds7

About 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one

6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one (PubChem CID 118953713) has the molecular formula C23H20ClN9O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
PubChem CID118953713
Molecular FormulaC23H20ClN9O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
SMILESCc1nnnn1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)n1
InChIInChI=1S/C23H20ClN9O2/c1-13(27-23-26-8-6-21(29-23)33-14(2)30-31-32-33)17-9-15-10-18(24)20(11-19(15)28-22(17)34)35-12-16-5-3-4-7-25-16/h3-11,13H,12H2,1-2H3,(H,28,34)(H,26,27,29)/t13-/m0/s1
InChIKeyHIVADYDAUZLZDE-ZDUSSCGKSA-N
XLogP3.40
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 122637371
2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile
CID 146222029
6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-2-one
CID 122637701
6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 122637462
6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 118955631
6-chloro-7-methoxy-3-[1-[3-(5-methyltetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one
CID 135378403
6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 135378370
N-[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 118965796
6-chloro-7-methoxy-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)-1,3-oxazol-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 122637599
3-[2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-3-fluoro-4-pyridinyl]-1,3-oxazolidin-2-one
CID 118956059
3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 175818903
3-(aminomethyl)-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 129034649

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one (CID 118953713) is 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one is Cc1nnnn1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)n1.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The InChIKey is HIVADYDAUZLZDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20ClN9O2/c1-13(27-23-26-8-6-21(29-23)33-14(2)30-31-32-33)17-9-15-10-18(24)20(11-19(15)28-22(17)34)35-12-16-5-3-4-7-25-16/h3-11,13H,12H2,1-2H3,(H,28,34)(H,26,27,29)/t13-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one has a molecular weight of 489.93 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one is sourced from PubChem (CID 118953713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).