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

C24H24Cl2N6O — CID 130279343

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1CCN1CCC(c2nc(Cl)c3ncccc3n2)C1
InChIInChI=1S/C24H24Cl2N6O/c1-14(27)19-12-15-4-2-5-17(25)20(15)24(33)32(19)11-10-31-9-7-16(13-31)23-29-18-6-3-8-28-21(18)22(26)30-23/h2-6,8,12,14,16H,7,9-11,13,27H2,1H3/t14-,16?/m0/s1
InChIKeyUSZISZJYIXQLQX-LBAUFKAWSA-N
MW483.40 g/mol
LogP4.16
Rot. Bonds5

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

3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one (PubChem CID 130279343) has the molecular formula C24H24Cl2N6O and a molecular weight of 483.40 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one
PubChem CID130279343
Molecular FormulaC24H24Cl2N6O
Molecular Weight483.40 g/mol
Exact Mass482.14
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1CCN1CCC(c2nc(Cl)c3ncccc3n2)C1
InChIInChI=1S/C24H24Cl2N6O/c1-14(27)19-12-15-4-2-5-17(25)20(15)24(33)32(19)11-10-31-9-7-16(13-31)23-29-18-6-3-8-28-21(18)22(26)30-23/h2-6,8,12,14,16H,7,9-11,13,27H2,1H3/t14-,16?/m0/s1
InChIKeyUSZISZJYIXQLQX-LBAUFKAWSA-N
XLogP4.16
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one (CID 130279343) is 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1CCN1CCC(c2nc(Cl)c3ncccc3n2)C1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one?
The InChIKey is USZISZJYIXQLQX-LBAUFKAWSA-N. The full InChI is InChI=1S/C24H24Cl2N6O/c1-14(27)19-12-15-4-2-5-17(25)20(15)24(33)32(19)11-10-31-9-7-16(13-31)23-29-18-6-3-8-28-21(18)22(26)30-23/h2-6,8,12,14,16H,7,9-11,13,27H2,1H3/t14-,16?/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one has a molecular weight of 483.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one is sourced from PubChem (CID 130279343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).