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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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).