[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate

C39H44Cl2N8O5 — CID 156685367

IUPAC[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCOC(=O)N(c1cc(Cl)c2ncc(Cl)c(NCC(C)(C)C)c2c1)[C@H](c1cn(C23CC(C2)C3)nn1)c1cccc2c(=O)n(C)ccc12
InChIInChI=1S/C39H44Cl2N8O5/c1-21(2)31(42)36(51)53-20-54-37(52)49(23-12-27-32(28(40)13-23)43-17-29(41)33(27)44-19-38(3,4)5)34(30-18-48(46-45-30)39-14-22(15-39)16-39)25-8-7-9-26-24(25)10-11-47(6)35(26)50/h7-13,17-18,21-22,31,34H,14-16,19-20,42H2,1-6H3,(H,43,44)/t22?,31-,34-,39?/m0/s1
InChIKeyOOZFVSDWANXQQI-CXKSVWCUSA-N
MW775.74 g/mol
LogP7.17
Rot. Bonds11

About [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate

[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 156685367) has the molecular formula C39H44Cl2N8O5 and a molecular weight of 775.74 g/mol. Its IUPAC name is [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate
PubChem CID156685367
Molecular FormulaC39H44Cl2N8O5
Molecular Weight775.74 g/mol
Exact Mass774.28
IUPAC Name[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCOC(=O)N(c1cc(Cl)c2ncc(Cl)c(NCC(C)(C)C)c2c1)[C@H](c1cn(C23CC(C2)C3)nn1)c1cccc2c(=O)n(C)ccc12
InChIInChI=1S/C39H44Cl2N8O5/c1-21(2)31(42)36(51)53-20-54-37(52)49(23-12-27-32(28(40)13-23)43-17-29(41)33(27)44-19-38(3,4)5)34(30-18-48(46-45-30)39-14-22(15-39)16-39)25-8-7-9-26-24(25)10-11-47(6)35(26)50/h7-13,17-18,21-22,31,34H,14-16,19-20,42H2,1-6H3,(H,43,44)/t22?,31-,34-,39?/m0/s1
InChIKeyOOZFVSDWANXQQI-CXKSVWCUSA-N
XLogP7.17
TPSA159.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.74
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate (CID 156685367) is [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCOC(=O)N(c1cc(Cl)c2ncc(Cl)c(NCC(C)(C)C)c2c1)[C@H](c1cn(C23CC(C2)C3)nn1)c1cccc2c(=O)n(C)ccc12.
What is the InChIKey of [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is OOZFVSDWANXQQI-CXKSVWCUSA-N. The full InChI is InChI=1S/C39H44Cl2N8O5/c1-21(2)31(42)36(51)53-20-54-37(52)49(23-12-27-32(28(40)13-23)43-17-29(41)33(27)44-19-38(3,4)5)34(30-18-48(46-45-30)39-14-22(15-39)16-39)25-8-7-9-26-24(25)10-11-47(6)35(26)50/h7-13,17-18,21-22,31,34H,14-16,19-20,42H2,1-6H3,(H,43,44)/t22?,31-,34-,39?/m0/s1.
What are the key properties of [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate?
[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 775.74 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[3,8-dichloro-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 156685367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).