tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate

C33H39FN4O4 — CID 137480660

IUPACtert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(n2)CC[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C3)CC1
InChIInChI=1S/C33H39FN4O4/c1-33(2,3)42-31(39)37-18-16-36(17-19-37)30-21-28(34)27-20-26(14-15-29(27)35-30)38(22-24-10-6-4-7-11-24)32(40)41-23-25-12-8-5-9-13-25/h4-13,21,26H,14-20,22-23H2,1-3H3/t26-/m0/s1
InChIKeyOBJOFXXWMMQWTH-SANMLTNESA-N
MW574.70 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate (PubChem CID 137480660) has the molecular formula C33H39FN4O4 and a molecular weight of 574.70 g/mol. Its IUPAC name is tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate
PubChem CID137480660
Molecular FormulaC33H39FN4O4
Molecular Weight574.70 g/mol
Exact Mass574.30
IUPAC Nametert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(n2)CC[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C3)CC1
InChIInChI=1S/C33H39FN4O4/c1-33(2,3)42-31(39)37-18-16-36(17-19-37)30-21-28(34)27-20-26(14-15-29(27)35-30)38(22-24-10-6-4-7-11-24)32(40)41-23-25-12-8-5-9-13-25/h4-13,21,26H,14-20,22-23H2,1-3H3/t26-/m0/s1
InChIKeyOBJOFXXWMMQWTH-SANMLTNESA-N
XLogP5.97
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate 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

tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate
CID 169122685
tert-butyl N-benzyl-N-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl]carbamate
CID 169122688
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate
CID 66888717
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
CID 167445473
tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
CID 87570963
tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 54399053
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate (CID 137480660) is tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)c3c(n2)CC[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C3)CC1.
What is the InChIKey of tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is OBJOFXXWMMQWTH-SANMLTNESA-N. The full InChI is InChI=1S/C33H39FN4O4/c1-33(2,3)42-31(39)37-18-16-36(17-19-37)30-21-28(34)27-20-26(14-15-29(27)35-30)38(22-24-10-6-4-7-11-24)32(40)41-23-25-12-8-5-9-13-25/h4-13,21,26H,14-20,22-23H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 574.70 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 137480660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).