tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate

C37H50FN5O4 — CID 15950722

IUPACtert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCN(C[C@@H](CCN1CC(N2CCN(C(=O)OC(C)(C)C)CC2CCO)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C37H50FN5O4/c1-37(2,3)47-36(46)42-16-17-43(31(25-42)14-18-44)32-23-41(24-32)15-13-29(27-9-11-30(38)12-10-27)22-40(4)35(45)34-20-26(21-39)19-28-7-5-6-8-33(28)34/h9-12,19-20,29,31-32,44H,5-8,13-18,22-25H2,1-4H3/t29-,31?/m1/s1
InChIKeyDSKTVKSKODVFKW-FDOABKJOSA-N
MW647.84 g/mol
LogP4.81
Rot. Bonds10

About tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate

tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 15950722) has the molecular formula C37H50FN5O4 and a molecular weight of 647.84 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID15950722
Molecular FormulaC37H50FN5O4
Molecular Weight647.84 g/mol
Exact Mass647.38
IUPAC Nametert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCN(C[C@@H](CCN1CC(N2CCN(C(=O)OC(C)(C)C)CC2CCO)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C37H50FN5O4/c1-37(2,3)47-36(46)42-16-17-43(31(25-42)14-18-44)32-23-41(24-32)15-13-29(27-9-11-30(38)12-10-27)22-40(4)35(45)34-20-26(21-39)19-28-7-5-6-8-33(28)34/h9-12,19-20,29,31-32,44H,5-8,13-18,22-25H2,1-4H3/t29-,31?/m1/s1
InChIKeyDSKTVKSKODVFKW-FDOABKJOSA-N
XLogP4.81
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.84
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 15950660
tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate
CID 15986716
3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 72767211
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 15986436
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11584809
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 24989687
acetic acid;N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide;prop-2-enoic acid
CID 145482338
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate (CID 15950722) is tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate is CN(C[C@@H](CCN1CC(N2CCN(C(=O)OC(C)(C)C)CC2CCO)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.
What is the InChIKey of tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is DSKTVKSKODVFKW-FDOABKJOSA-N. The full InChI is InChI=1S/C37H50FN5O4/c1-37(2,3)47-36(46)42-16-17-43(31(25-42)14-18-44)32-23-41(24-32)15-13-29(27-9-11-30(38)12-10-27)22-40(4)35(45)34-20-26(21-39)19-28-7-5-6-8-33(28)34/h9-12,19-20,29,31-32,44H,5-8,13-18,22-25H2,1-4H3/t29-,31?/m1/s1.
What are the key properties of tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate?
tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 647.84 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 15950722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).