3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde

C38H45N5O6 — CID 164855546

IUPAC3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde
SMILESCCCCc1nc2c(N(Cc3ccc(OC)cc3OC)Cc3ccc(OC)cc3OC)nnc(OC(C)C)c2n1Cc1cccc(C=O)c1
InChIInChI=1S/C38H45N5O6/c1-8-9-13-34-39-35-36(43(34)21-26-11-10-12-27(18-26)24-44)38(49-25(2)3)41-40-37(35)42(22-28-14-16-30(45-4)19-32(28)47-6)23-29-15-17-31(46-5)20-33(29)48-7/h10-12,14-20,24-25H,8-9,13,21-23H2,1-7H3
InChIKeyNLFDPHUSJTYIGY-UHFFFAOYSA-N
MW667.81 g/mol
LogP7.06
Rot. Bonds17

About 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde

3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde (PubChem CID 164855546) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde
PubChem CID164855546
Molecular FormulaC38H45N5O6
Molecular Weight667.81 g/mol
Exact Mass667.34
IUPAC Name3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde
SMILESCCCCc1nc2c(N(Cc3ccc(OC)cc3OC)Cc3ccc(OC)cc3OC)nnc(OC(C)C)c2n1Cc1cccc(C=O)c1
InChIInChI=1S/C38H45N5O6/c1-8-9-13-34-39-35-36(43(34)21-26-11-10-12-27(18-26)24-44)38(49-25(2)3)41-40-37(35)42(22-28-14-16-30(45-4)19-32(28)47-6)23-29-15-17-31(46-5)20-33(29)48-7/h10-12,14-20,24-25H,8-9,13,21-23H2,1-7H3
InChIKeyNLFDPHUSJTYIGY-UHFFFAOYSA-N
XLogP7.06
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde?
The IUPAC name of 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde (CID 164855546) is 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde?
The canonical SMILES for 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde is CCCCc1nc2c(N(Cc3ccc(OC)cc3OC)Cc3ccc(OC)cc3OC)nnc(OC(C)C)c2n1Cc1cccc(C=O)c1.
What is the InChIKey of 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde?
The InChIKey is NLFDPHUSJTYIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O6/c1-8-9-13-34-39-35-36(43(34)21-26-11-10-12-27(18-26)24-44)38(49-25(2)3)41-40-37(35)42(22-28-14-16-30(45-4)19-32(28)47-6)23-29-15-17-31(46-5)20-33(29)48-7/h10-12,14-20,24-25H,8-9,13,21-23H2,1-7H3.
What are the key properties of 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde?
3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde has a molecular weight of 667.81 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde is sourced from PubChem (CID 164855546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).