2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C30H37ClN6O3 — CID 45487747

IUPAC2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(Cl)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H37ClN6O3/c1-4-35-13-15-36(16-14-35)25-8-5-7-22-23(25)20-37(30(22)38)24(21-10-11-26(39-2)27(17-21)40-3)9-6-12-33-29-19-32-18-28(31)34-29/h5,7-8,10-11,17-19,24H,4,6,9,12-16,20H2,1-3H3,(H,33,34)/t24-/m1/s1
InChIKeyPUAHOGRCDQZHHA-XMMPIXPASA-N
MW565.12 g/mol
LogP4.88
Rot. Bonds11

About 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 45487747) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID45487747
Molecular FormulaC30H37ClN6O3
Molecular Weight565.12 g/mol
Exact Mass564.26
IUPAC Name2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(Cl)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H37ClN6O3/c1-4-35-13-15-36(16-14-35)25-8-5-7-22-23(25)20-37(30(22)38)24(21-10-11-26(39-2)27(17-21)40-3)9-6-12-33-29-19-32-18-28(31)34-29/h5,7-8,10-11,17-19,24H,4,6,9,12-16,20H2,1-3H3,(H,33,34)/t24-/m1/s1
InChIKeyPUAHOGRCDQZHHA-XMMPIXPASA-N
XLogP4.88
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 45487747) is 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(Cl)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is PUAHOGRCDQZHHA-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-4-35-13-15-36(16-14-35)25-8-5-7-22-23(25)20-37(30(22)38)24(21-10-11-26(39-2)27(17-21)40-3)9-6-12-33-29-19-32-18-28(31)34-29/h5,7-8,10-11,17-19,24H,4,6,9,12-16,20H2,1-3H3,(H,33,34)/t24-/m1/s1.
What are the key properties of 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 565.12 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-[(6-chloropyrazin-2-yl)amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 45487747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).