benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate

C27H29N5O3 — CID 118928612

IUPACbenzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate
SMILESC[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccc(C(=O)OCc2ccccc2)cc1)N(C)C
InChIInChI=1S/C27H29N5O3/c1-18(29-25-23-22(11-8-16-28-23)26(33)32(4)30-25)24(31(2)3)20-12-14-21(15-13-20)27(34)35-17-19-9-6-5-7-10-19/h5-16,18,24H,17H2,1-4H3,(H,29,30)/t18-,24+/m0/s1
InChIKeyBIGOMLUWBGNKQQ-MHECFPHRSA-N
MW471.56 g/mol
LogP3.79
Rot. Bonds8

About benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate

benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate (PubChem CID 118928612) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate
PubChem CID118928612
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Namebenzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate
SMILESC[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccc(C(=O)OCc2ccccc2)cc1)N(C)C
InChIInChI=1S/C27H29N5O3/c1-18(29-25-23-22(11-8-16-28-23)26(33)32(4)30-25)24(31(2)3)20-12-14-21(15-13-20)27(34)35-17-19-9-6-5-7-10-19/h5-16,18,24H,17H2,1-4H3,(H,29,30)/t18-,24+/m0/s1
InChIKeyBIGOMLUWBGNKQQ-MHECFPHRSA-N
XLogP3.79
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate with MolForge

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Related Compounds

8-[[(1S,2S)-1-(dimethylamino)-1-(4-propanoylphenyl)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
CID 145029213
8-chloro-6-methylpyrido[2,3-d]pyridazin-5-one;methane;methanol;methyl 4-[(1S,2S)-2-amino-1-(dimethylamino)propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate;methyl 4-[(1S,2S)-1-(dimethylamino)-2-nitropropyl]benzoate;methyl 4-formylbenzoate;methyl 4-[(Z)-2-nitroprop-1-enyl]benzoate;propane
CID 158895013
4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
CID 118928690
benzene;8-[1-(dimethylamino)propan-2-ylamino]-6-methylpyrido[2,3-d]pyridazin-5-one;ethane;prop-1-ene
CID 145029065
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
CID 69028657
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18100471

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate?
The IUPAC name of benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate (CID 118928612) is benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate.
What is the SMILES notation for benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate?
The canonical SMILES for benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate is C[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccc(C(=O)OCc2ccccc2)cc1)N(C)C.
What is the InChIKey of benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate?
The InChIKey is BIGOMLUWBGNKQQ-MHECFPHRSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-18(29-25-23-22(11-8-16-28-23)26(33)32(4)30-25)24(31(2)3)20-12-14-21(15-13-20)27(34)35-17-19-9-6-5-7-10-19/h5-16,18,24H,17H2,1-4H3,(H,29,30)/t18-,24+/m0/s1.
What are the key properties of benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate?
benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate has a molecular weight of 471.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S,2S)-1-(dimethylamino)-2-[(6-methyl-5-oxopyrido[2,3-d]pyridazin-8-yl)amino]propyl]benzoate is sourced from PubChem (CID 118928612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).