8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

C26H22ClN5O2 — CID 69097672

IUPAC8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c3c2=O)cc1
InChIInChI=1S/C26H22ClN5O2/c1-16(31-25-24-21(29-15-30-25)7-4-12-28-24)22-13-18-5-3-6-20(27)23(18)26(33)32(22)14-17-8-10-19(34-2)11-9-17/h3-13,15-16H,14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyRFZGLKYJRRLISG-INIZCTEOSA-N
MW471.95 g/mol
LogP5.22
Rot. Bonds6

About 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 69097672) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID69097672
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c3c2=O)cc1
InChIInChI=1S/C26H22ClN5O2/c1-16(31-25-24-21(29-15-30-25)7-4-12-28-24)22-13-18-5-3-6-20(27)23(18)26(33)32(22)14-17-8-10-19(34-2)11-9-17/h3-13,15-16H,14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyRFZGLKYJRRLISG-INIZCTEOSA-N
XLogP5.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (CID 69097672) is 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is COc1ccc(Cn2c([C@H](C)Nc3ncnc4cccnc34)cc3cccc(Cl)c3c2=O)cc1.
What is the InChIKey of 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is RFZGLKYJRRLISG-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-16(31-25-24-21(29-15-30-25)7-4-12-28-24)22-13-18-5-3-6-20(27)23(18)26(33)32(22)14-17-8-10-19(34-2)11-9-17/h3-13,15-16H,14H2,1-2H3,(H,29,30,31)/t16-/m0/s1.
What are the key properties of 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 471.95 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 69097672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).