2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde

C34H45N5O5 — CID 175264055

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2cc(OC)cc(OC)n2)c2ccc(OC)c(OC)c2)C3C=O)CC1
InChIInChI=1S/C34H45N5O5/c1-6-37-15-17-38(18-16-37)29-10-7-9-26-27(29)22-39(30(26)23-40)28(24-12-13-31(42-3)32(19-24)43-4)11-8-14-35-33-20-25(41-2)21-34(36-33)44-5/h7,9-10,12-13,19-21,23,28,30H,6,8,11,14-18,22H2,1-5H3,(H,35,36)/t28-,30?/m1/s1
InChIKeyUGEUBOPRRPHJPZ-KFMIKNBQSA-N
MW603.76 g/mol
LogP4.95
Rot. Bonds14

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 175264055) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID175264055
Molecular FormulaC34H45N5O5
Molecular Weight603.76 g/mol
Exact Mass603.34
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2cc(OC)cc(OC)n2)c2ccc(OC)c(OC)c2)C3C=O)CC1
InChIInChI=1S/C34H45N5O5/c1-6-37-15-17-38(18-16-37)29-10-7-9-26-27(29)22-39(30(26)23-40)28(24-12-13-31(42-3)32(19-24)43-4)11-8-14-35-33-20-25(41-2)21-34(36-33)44-5/h7,9-10,12-13,19-21,23,28,30H,6,8,11,14-18,22H2,1-5H3,(H,35,36)/t28-,30?/m1/s1
InChIKeyUGEUBOPRRPHJPZ-KFMIKNBQSA-N
XLogP4.95
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde (CID 175264055) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde is CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cc(OC)cc(OC)n2)c2ccc(OC)c(OC)c2)C3C=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is UGEUBOPRRPHJPZ-KFMIKNBQSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-6-37-15-17-38(18-16-37)29-10-7-9-26-27(29)22-39(30(26)23-40)28(24-12-13-31(42-3)32(19-24)43-4)11-8-14-35-33-20-25(41-2)21-34(36-33)44-5/h7,9-10,12-13,19-21,23,28,30H,6,8,11,14-18,22H2,1-5H3,(H,35,36)/t28-,30?/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 603.76 g/mol, XLogP of 4.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4,6-dimethoxy-2-pyridinyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 175264055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).