N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide

C30H36ClFN6O5 — CID 87078939

IUPACN-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide
SMILESCC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(CCO)CC1)CON(C=O)c1cc2ccccc2cn1
InChIInChI=1S/C30H36ClFN6O5/c1-22(41)38(34-19-25-7-4-8-27(32)30(25)31)26(9-10-29(42)36-13-11-35(12-14-36)15-16-39)20-43-37(21-40)28-17-23-5-2-3-6-24(23)18-33-28/h2-8,17-18,21,26,34,39H,9-16,19-20H2,1H3/t26-/m0/s1
InChIKeyZSEKBUDDJCQMRO-SANMLTNESA-N
MW615.11 g/mol
LogP2.76
Rot. Bonds14

About N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide (PubChem CID 87078939) has the molecular formula C30H36ClFN6O5 and a molecular weight of 615.11 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide.

Molecular Properties

Compound NameN-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide
PubChem CID87078939
Molecular FormulaC30H36ClFN6O5
Molecular Weight615.11 g/mol
Exact Mass614.24
IUPAC NameN-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide
SMILESCC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(CCO)CC1)CON(C=O)c1cc2ccccc2cn1
InChIInChI=1S/C30H36ClFN6O5/c1-22(41)38(34-19-25-7-4-8-27(32)30(25)31)26(9-10-29(42)36-13-11-35(12-14-36)15-16-39)20-43-37(21-40)28-17-23-5-2-3-6-24(23)18-33-28/h2-8,17-18,21,26,34,39H,9-16,19-20H2,1H3/t26-/m0/s1
InChIKeyZSEKBUDDJCQMRO-SANMLTNESA-N
XLogP2.76
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.11
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide?
The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide (CID 87078939) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide.
What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide?
The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(CCO)CC1)CON(C=O)c1cc2ccccc2cn1.
What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide?
The InChIKey is ZSEKBUDDJCQMRO-SANMLTNESA-N. The full InChI is InChI=1S/C30H36ClFN6O5/c1-22(41)38(34-19-25-7-4-8-27(32)30(25)31)26(9-10-29(42)36-13-11-35(12-14-36)15-16-39)20-43-37(21-40)28-17-23-5-2-3-6-24(23)18-33-28/h2-8,17-18,21,26,34,39H,9-16,19-20H2,1H3/t26-/m0/s1.
What are the key properties of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide?
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide has a molecular weight of 615.11 g/mol, XLogP of 2.76, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide is sourced from PubChem (CID 87078939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).