tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate

C34H36N4O6 — CID 68968077

IUPACtert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N(NC(=O)c1c(OC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C34H36N4O6/c1-34(2,3)44-32(40)37-21-19-25(20-22-37)43-30-28(31(39)36-38(33(41)42-4)24-15-9-6-10-16-24)26-17-11-12-18-27(26)35-29(30)23-13-7-5-8-14-23/h5-18,25H,19-22H2,1-4H3,(H,36,39)
InChIKeyALEMPMQGBMNYNN-UHFFFAOYSA-N
MW596.68 g/mol
LogP6.60
Rot. Bonds5

About tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate (PubChem CID 68968077) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate
PubChem CID68968077
Molecular FormulaC34H36N4O6
Molecular Weight596.68 g/mol
Exact Mass596.26
IUPAC Nametert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N(NC(=O)c1c(OC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C34H36N4O6/c1-34(2,3)44-32(40)37-21-19-25(20-22-37)43-30-28(31(39)36-38(33(41)42-4)24-15-9-6-10-16-24)26-17-11-12-18-27(26)35-29(30)23-13-7-5-8-14-23/h5-18,25H,19-22H2,1-4H3,(H,36,39)
InChIKeyALEMPMQGBMNYNN-UHFFFAOYSA-N
XLogP6.60
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-[4-(2-methyl-4-oxoquinazolin-3-yl)phenoxy]piperidine-1-carboxylate
CID 23151302
methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968224
tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate
CID 66990272
methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68969031
tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
CID 58919641
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
methyl N-[[3-[[3-oxo-4-(2H-pyran-4-yl)piperazin-2-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968196
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 4-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxylate
CID 137216345
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 4-(4-piperazin-1-ylnaphthalen-1-yl)oxypiperidine-1-carboxylate
CID 130377878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate (CID 68968077) is tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate is COC(=O)N(NC(=O)c1c(OC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is ALEMPMQGBMNYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-34(2,3)44-32(40)37-21-19-25(20-22-37)43-30-28(31(39)36-38(33(41)42-4)24-15-9-6-10-16-24)26-17-11-12-18-27(26)35-29(30)23-13-7-5-8-14-23/h5-18,25H,19-22H2,1-4H3,(H,36,39).
What are the key properties of tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68968077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).