3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one

C21H17Cl2N5O — CID 130279324

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1C1CC1c1nc(Cl)c2ncccc2n1
InChIInChI=1S/C21H17Cl2N5O/c1-10(24)15-8-11-4-2-5-13(22)17(11)21(29)28(15)16-9-12(16)20-26-14-6-3-7-25-18(14)19(23)27-20/h2-8,10,12,16H,9,24H2,1H3/t10-,12?,16?/m0/s1
InChIKeyCKNJIYMZXIENMQ-LWOUBBNUSA-N
MW426.31 g/mol
LogP4.39
Rot. Bonds3

About 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one

3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one (PubChem CID 130279324) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one
PubChem CID130279324
Molecular FormulaC21H17Cl2N5O
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1C1CC1c1nc(Cl)c2ncccc2n1
InChIInChI=1S/C21H17Cl2N5O/c1-10(24)15-8-11-4-2-5-13(22)17(11)21(29)28(15)16-9-12(16)20-26-14-6-3-7-25-18(14)19(23)27-20/h2-8,10,12,16H,9,24H2,1H3/t10-,12?,16?/m0/s1
InChIKeyCKNJIYMZXIENMQ-LWOUBBNUSA-N
XLogP4.39
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one (CID 130279324) is 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1C1CC1c1nc(Cl)c2ncccc2n1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one?
The InChIKey is CKNJIYMZXIENMQ-LWOUBBNUSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c1-10(24)15-8-11-4-2-5-13(22)17(11)21(29)28(15)16-9-12(16)20-26-14-6-3-7-25-18(14)19(23)27-20/h2-8,10,12,16H,9,24H2,1H3/t10-,12?,16?/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one has a molecular weight of 426.31 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-(4-chloropyrido[3,2-d]pyrimidin-2-yl)cyclopropyl]isoquinolin-1-one is sourced from PubChem (CID 130279324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).