[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate

C29H34ClFN6O4 — CID 25189655

IUPAC[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
SMILESC[C@@H]1CN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)C(=O)NCc2cccc(F)c2Cl)CCN1
InChIInChI=1S/C29H34ClFN6O4/c1-19-17-37(13-12-32-19)26(38)11-10-23(36(2)28(39)34-16-22-8-5-9-24(31)27(22)30)18-41-29(40)35-25-14-20-6-3-4-7-21(20)15-33-25/h3-9,14-15,19,23,32H,10-13,16-18H2,1-2H3,(H,34,39)(H,33,35,40)/t19-,23+/m1/s1
InChIKeyLIFCSXSUGJJKOP-XXBNENTESA-N
MW585.08 g/mol
LogP4.39
Rot. Bonds9

About [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 25189655) has the molecular formula C29H34ClFN6O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
PubChem CID25189655
Molecular FormulaC29H34ClFN6O4
Molecular Weight585.08 g/mol
Exact Mass584.23
IUPAC Name[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
SMILESC[C@@H]1CN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)C(=O)NCc2cccc(F)c2Cl)CCN1
InChIInChI=1S/C29H34ClFN6O4/c1-19-17-37(13-12-32-19)26(38)11-10-23(36(2)28(39)34-16-22-8-5-9-24(31)27(22)30)18-41-29(40)35-25-14-20-6-3-4-7-21(20)15-33-25/h3-9,14-15,19,23,32H,10-13,16-18H2,1-2H3,(H,34,39)(H,33,35,40)/t19-,23+/m1/s1
InChIKeyLIFCSXSUGJJKOP-XXBNENTESA-N
XLogP4.39
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate (CID 25189655) is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate is C[C@@H]1CN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)C(=O)NCc2cccc(F)c2Cl)CCN1.
What is the InChIKey of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is LIFCSXSUGJJKOP-XXBNENTESA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-19-17-37(13-12-32-19)26(38)11-10-23(36(2)28(39)34-16-22-8-5-9-24(31)27(22)30)18-41-29(40)35-25-14-20-6-3-4-7-21(20)15-33-25/h3-9,14-15,19,23,32H,10-13,16-18H2,1-2H3,(H,34,39)(H,33,35,40)/t19-,23+/m1/s1.
What are the key properties of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 585.08 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 25189655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).