2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde

C33H46FN3O4 — CID 145070274

IUPAC2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde
SMILESC=CCCC(O)(C=C)N(C)C(O)(O)c1c(C=O)cccc1NCc1ccc(CN2CC(C)(C)CC(C)(C)C2)cc1F
InChIInChI=1S/C33H46FN3O4/c1-8-10-16-32(39,9-2)36(7)33(40,41)29-26(20-38)12-11-13-28(29)35-18-25-15-14-24(17-27(25)34)19-37-22-30(3,4)21-31(5,6)23-37/h8-9,11-15,17,20,35,39-41H,1-2,10,16,18-19,21-23H2,3-7H3
InChIKeyAGTNFCCHCRILOT-UHFFFAOYSA-N
MW567.75 g/mol
LogP5.38
Rot. Bonds13

About 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde

2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde (PubChem CID 145070274) has the molecular formula C33H46FN3O4 and a molecular weight of 567.75 g/mol. Its IUPAC name is 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde.

Molecular Properties

Compound Name2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde
PubChem CID145070274
Molecular FormulaC33H46FN3O4
Molecular Weight567.75 g/mol
Exact Mass567.35
IUPAC Name2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde
SMILESC=CCCC(O)(C=C)N(C)C(O)(O)c1c(C=O)cccc1NCc1ccc(CN2CC(C)(C)CC(C)(C)C2)cc1F
InChIInChI=1S/C33H46FN3O4/c1-8-10-16-32(39,9-2)36(7)33(40,41)29-26(20-38)12-11-13-28(29)35-18-25-15-14-24(17-27(25)34)19-37-22-30(3,4)21-31(5,6)23-37/h8-9,11-15,17,20,35,39-41H,1-2,10,16,18-19,21-23H2,3-7H3
InChIKeyAGTNFCCHCRILOT-UHFFFAOYSA-N
XLogP5.38
TPSA96.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070939
4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal
CID 145070393
N-[2-[[2-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-6-formylphenyl]methyl-methylamino]acetyl]propanamide
CID 166797714
(3R)-3-[7-[[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 130389126
2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166797550
2-[7-[[2-fluoro-4-[(2,2,3,3,5,5,6,6-octahydroxymorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxy-N-methyl-5-oxopentanamide
CID 145070197
N-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-2,3-dimethylaniline
CID 170342269
2-[[2-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2-hydroxypentanedial
CID 145070090
3-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethyl]amino]-2-[[methyl-(4,4,5,5-tetrahydroxy-2,6-dioxopiperidin-3-yl)amino]methyl]benzaldehyde
CID 139421943
1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
CID 122519320
[1-[[2-[(2,4-difluorophenyl)methylamino]phenyl]methyl]piperidin-4-yl]methanol
CID 111976965
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070633

Frequently Asked Questions

What is the IUPAC name of 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde?
The IUPAC name of 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde (CID 145070274) is 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde.
What is the SMILES notation for 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde?
The canonical SMILES for 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde is C=CCCC(O)(C=C)N(C)C(O)(O)c1c(C=O)cccc1NCc1ccc(CN2CC(C)(C)CC(C)(C)C2)cc1F.
What is the InChIKey of 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde?
The InChIKey is AGTNFCCHCRILOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O4/c1-8-10-16-32(39,9-2)36(7)33(40,41)29-26(20-38)12-11-13-28(29)35-18-25-15-14-24(17-27(25)34)19-37-22-30(3,4)21-31(5,6)23-37/h8-9,11-15,17,20,35,39-41H,1-2,10,16,18-19,21-23H2,3-7H3.
What are the key properties of 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde?
2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde has a molecular weight of 567.75 g/mol, XLogP of 5.38, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dihydroxy-[3-hydroxyhepta-1,6-dien-3-yl(methyl)amino]methyl]-3-[[2-fluoro-4-[(3,3,5,5-tetramethylpiperidin-1-yl)methyl]phenyl]methylamino]benzaldehyde is sourced from PubChem (CID 145070274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).