methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate

C39H35N3O5 — CID 164994629

IUPACmethyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESC=C(O)c1ccc(NC(=O)c2ccc(-c3ccc(NC(=O)c4ccc(C5CCN(C(=O)OC)CC5)cc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C39H35N3O5/c1-25(43)33-19-20-36(35-6-4-3-5-34(33)35)41-38(45)31-13-7-26(8-14-31)28-15-17-32(18-16-28)40-37(44)30-11-9-27(10-12-30)29-21-23-42(24-22-29)39(46)47-2/h3-20,29,43H,1,21-24H2,2H3,(H,40,44)(H,41,45)
InChIKeyIIYKIFUJLBGPNJ-UHFFFAOYSA-N
MW625.73 g/mol
LogP8.49
Rot. Bonds7

About methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate

methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 164994629) has the molecular formula C39H35N3O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID164994629
Molecular FormulaC39H35N3O5
Molecular Weight625.73 g/mol
Exact Mass625.26
IUPAC Namemethyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESC=C(O)c1ccc(NC(=O)c2ccc(-c3ccc(NC(=O)c4ccc(C5CCN(C(=O)OC)CC5)cc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C39H35N3O5/c1-25(43)33-19-20-36(35-6-4-3-5-34(33)35)41-38(45)31-13-7-26(8-14-31)28-15-17-32(18-16-28)40-37(44)30-11-9-27(10-12-30)29-21-23-42(24-22-29)39(46)47-2/h3-20,29,43H,1,21-24H2,2H3,(H,40,44)(H,41,45)
InChIKeyIIYKIFUJLBGPNJ-UHFFFAOYSA-N
XLogP8.49
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(4-cyclopropylphenyl)-4-phenylbenzamide
CID 123874228
4-(1-methylpiperidin-4-yl)-N-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]benzamide
CID 144638426
4-[[4-(4-aminophenyl)benzoyl]amino]naphthalene-1-carboxylic acid
CID 155204519
N-(4-methoxynaphthalen-1-yl)-4-phenylbenzamide
CID 1190439
methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate
CID 165095438
2-[(4-cyclopropylbenzoyl)amino]benzoic acid
CID 126822246
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
N-(4-cyclohexylphenyl)benzamide
CID 10333838
4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid
CID 155204463
N-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-4-phenylbenzamide
CID 24794963
4-(4-phenylphenyl)piperidine-1-carboxamide
CID 173092095
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-4-phenylbenzamide
CID 26522657

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate (CID 164994629) is methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate is C=C(O)c1ccc(NC(=O)c2ccc(-c3ccc(NC(=O)c4ccc(C5CCN(C(=O)OC)CC5)cc4)cc3)cc2)c2ccccc12.
What is the InChIKey of methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is IIYKIFUJLBGPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O5/c1-25(43)33-19-20-36(35-6-4-3-5-34(33)35)41-38(45)31-13-7-26(8-14-31)28-15-17-32(18-16-28)40-37(44)30-11-9-27(10-12-30)29-21-23-42(24-22-29)39(46)47-2/h3-20,29,43H,1,21-24H2,2H3,(H,40,44)(H,41,45).
What are the key properties of methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 625.73 g/mol, XLogP of 8.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 164994629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).