methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate

C29H32N4O2 — CID 129273389

IUPACmethyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CC1=CC2C=CN=C(Nc3cccc(-c4ccccc4)c3C)C2N=C1
InChIInChI=1S/C29H32N4O2/c1-20-24(22-9-4-3-5-10-22)11-8-12-25(20)32-28-27-23(14-15-30-28)17-21(18-31-27)19-33-16-7-6-13-26(33)29(34)35-2/h3-5,8-12,14-15,17-18,23,26-27H,6-7,13,16,19H2,1-2H3,(H,30,32)
InChIKeyLGJJEVRLMNORQA-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.02
Rot. Bonds5

About methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate

methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate (PubChem CID 129273389) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate
PubChem CID129273389
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Namemethyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CC1=CC2C=CN=C(Nc3cccc(-c4ccccc4)c3C)C2N=C1
InChIInChI=1S/C29H32N4O2/c1-20-24(22-9-4-3-5-10-22)11-8-12-25(20)32-28-27-23(14-15-30-28)17-21(18-31-27)19-33-16-7-6-13-26(33)29(34)35-2/h3-5,8-12,14-15,17-18,23,26-27H,6-7,13,16,19H2,1-2H3,(H,30,32)
InChIKeyLGJJEVRLMNORQA-UHFFFAOYSA-N
XLogP5.02
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-[[4-(2-methyl-3-phenylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]piperidine-2-carboxylate
CID 129244905
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
methyl (2R)-1-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
methyl (2S)-1-[[4-[3-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methyl]piperidine-2-carboxylate
CID 155464095
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
methyl 1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidine-2-carboxylate
CID 75428183
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate (CID 129273389) is methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1CC1=CC2C=CN=C(Nc3cccc(-c4ccccc4)c3C)C2N=C1.
What is the InChIKey of methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate?
The InChIKey is LGJJEVRLMNORQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20-24(22-9-4-3-5-10-22)11-8-12-25(20)32-28-27-23(14-15-30-28)17-21(18-31-27)19-33-16-7-6-13-26(33)29(34)35-2/h3-5,8-12,14-15,17-18,23,26-27H,6-7,13,16,19H2,1-2H3,(H,30,32).
What are the key properties of methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate?
methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[8-(2-methyl-3-phenylanilino)-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 129273389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).