tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate

C35H44N8O3 — CID 171521583

IUPACtert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CCC(C3)N4C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C35H44N8O3/c1-21-25(17-36)8-7-9-28(21)22(2)38-32-29-16-31(37-18-30(29)23(3)39-40-32)42-19-26-10-11-27(20-42)43(26)33(44)24-12-14-41(15-13-24)34(45)46-35(4,5)6/h7-9,16,18,22,24,26-27H,10-15,19-20H2,1-6H3,(H,38,40)/t22-,26?,27?/m1/s1
InChIKeyZYIFHJZEWZRDHM-CFSFKAJLSA-N
MW624.79 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate (PubChem CID 171521583) has the molecular formula C35H44N8O3 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate
PubChem CID171521583
Molecular FormulaC35H44N8O3
Molecular Weight624.79 g/mol
Exact Mass624.35
IUPAC Nametert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CCC(C3)N4C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C35H44N8O3/c1-21-25(17-36)8-7-9-28(21)22(2)38-32-29-16-31(37-18-30(29)23(3)39-40-32)42-19-26-10-11-27(20-42)43(26)33(44)24-12-14-41(15-13-24)34(45)46-35(4,5)6/h7-9,16,18,22,24,26-27H,10-15,19-20H2,1-6H3,(H,38,40)/t22-,26?,27?/m1/s1
InChIKeyZYIFHJZEWZRDHM-CFSFKAJLSA-N
XLogP5.51
TPSA127.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136
3-[(S)-amino-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526941
3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526732
3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 170013490
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159702275
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638122
7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
CID 159340485
3-[(1R)-1-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629
3-[(1R)-1-[[7-(3-hydroxy-3-methylazetidin-1-yl)-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156527559
2-methyl-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
CID 168954211
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 157357355

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate (CID 171521583) is tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CCC(C3)N4C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate?
The InChIKey is ZYIFHJZEWZRDHM-CFSFKAJLSA-N. The full InChI is InChI=1S/C35H44N8O3/c1-21-25(17-36)8-7-9-28(21)22(2)38-32-29-16-31(37-18-30(29)23(3)39-40-32)42-19-26-10-11-27(20-42)43(26)33(44)24-12-14-41(15-13-24)34(45)46-35(4,5)6/h7-9,16,18,22,24,26-27H,10-15,19-20H2,1-6H3,(H,38,40)/t22-,26?,27?/m1/s1.
What are the key properties of tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate has a molecular weight of 624.79 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 171521583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).