tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate

C27H34ClN3O3 — CID 171400736

IUPACtert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate
SMILESCc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)N2Cc3cc(Cl)ncc3C[C@@H]2C)c1
InChIInChI=1S/C27H34ClN3O3/c1-17-7-6-8-19(11-17)23-16-30(26(33)34-27(3,4)5)10-9-22(23)25(32)31-15-21-13-24(28)29-14-20(21)12-18(31)2/h6-8,11,13-14,18,22-23H,9-10,12,15-16H2,1-5H3/t18-,22+,23-/m0/s1
InChIKeyQTSDGSRUPLDPPC-NMNUPHIUSA-N
MW484.04 g/mol
LogP5.36
Rot. Bonds2

About tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate (PubChem CID 171400736) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate
PubChem CID171400736
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Nametert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate
SMILESCc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)N2Cc3cc(Cl)ncc3C[C@@H]2C)c1
InChIInChI=1S/C27H34ClN3O3/c1-17-7-6-8-19(11-17)23-16-30(26(33)34-27(3,4)5)10-9-22(23)25(32)31-15-21-13-24(28)29-14-20(21)12-18(31)2/h6-8,11,13-14,18,22-23H,9-10,12,15-16H2,1-5H3/t18-,22+,23-/m0/s1
InChIKeyQTSDGSRUPLDPPC-NMNUPHIUSA-N
XLogP5.36
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid
CID 176684740
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
[(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163219554
3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 176684642
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate (CID 171400736) is tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate is Cc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)N2Cc3cc(Cl)ncc3C[C@@H]2C)c1.
What is the InChIKey of tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate?
The InChIKey is QTSDGSRUPLDPPC-NMNUPHIUSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-17-7-6-8-19(11-17)23-16-30(26(33)34-27(3,4)5)10-9-22(23)25(32)31-15-21-13-24(28)29-14-20(21)12-18(31)2/h6-8,11,13-14,18,22-23H,9-10,12,15-16H2,1-5H3/t18-,22+,23-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate has a molecular weight of 484.04 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 171400736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).