7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate

C36H36N2O4 — CID 143002115

IUPAC7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NCCc4ccc(-c5ccccc5)cc4)ncc3c2)cc1.COC=O
InChIInChI=1S/C34H32N2O2.C2H4O2/c1-34(2,3)29-14-17-30(18-15-29)38-31-16-13-27-22-32(36-23-28(27)21-31)33(37)35-20-19-24-9-11-26(12-10-24)25-7-5-4-6-8-25;1-4-2-3/h4-18,21-23H,19-20H2,1-3H3,(H,35,37);2H,1H3
InChIKeyLPNURNNTHANILV-UHFFFAOYSA-N
MW560.69 g/mol
LogP7.75
Rot. Bonds8

About 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate

7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate (PubChem CID 143002115) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate.

Molecular Properties

Compound Name7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate
PubChem CID143002115
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Name7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NCCc4ccc(-c5ccccc5)cc4)ncc3c2)cc1.COC=O
InChIInChI=1S/C34H32N2O2.C2H4O2/c1-34(2,3)29-14-17-30(18-15-29)38-31-16-13-27-22-32(36-23-28(27)21-31)33(37)35-20-19-24-9-11-26(12-10-24)25-7-5-4-6-8-25;1-4-2-3/h4-18,21-23H,19-20H2,1-3H3,(H,35,37);2H,1H3
InChIKeyLPNURNNTHANILV-UHFFFAOYSA-N
XLogP7.75
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 70339997
7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
CID 18457666
N-[2-(4-tert-butylphenyl)ethyl]-4-(4-phenylmethoxyphenyl)benzamide
CID 139904878
methyl 3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68867636
4-[2-(4-methoxyphenoxy)pyrimidin-5-yl]-N-(2-phenylethyl)benzamide
CID 53116686
5-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109190458
1-[2-hydroxy-2-(4-phenylphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 90497661
methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68869524
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 2516124
N-[2-(4-phenoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 142259175
N-[2-(4-methoxyphenyl)ethyl]-5-(propylamino)pyrazine-2-carboxamide
CID 109271001

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate?
The IUPAC name of 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate (CID 143002115) is 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate.
What is the SMILES notation for 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate?
The canonical SMILES for 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NCCc4ccc(-c5ccccc5)cc4)ncc3c2)cc1.COC=O.
What is the InChIKey of 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate?
The InChIKey is LPNURNNTHANILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O2.C2H4O2/c1-34(2,3)29-14-17-30(18-15-29)38-31-16-13-27-22-32(36-23-28(27)21-31)33(37)35-20-19-24-9-11-26(12-10-24)25-7-5-4-6-8-25;1-4-2-3/h4-18,21-23H,19-20H2,1-3H3,(H,35,37);2H,1H3.
What are the key properties of 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate?
7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate has a molecular weight of 560.69 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate is sourced from PubChem (CID 143002115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).