propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate

C27H29N3O4 — CID 142752855

IUPACpropan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCc1ccc(C#Cc2ccc3cccnc3c2CN(NC(=O)OC(C)C)C(=O)OC(C)C)cc1
InChIInChI=1S/C27H29N3O4/c1-18(2)33-26(31)29-30(27(32)34-19(3)4)17-24-22(13-12-21-10-8-20(5)9-11-21)14-15-23-7-6-16-28-25(23)24/h6-11,14-16,18-19H,17H2,1-5H3,(H,29,31)
InChIKeyGLAFBTOBJGBPIK-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.34
Rot. Bonds4

About propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate

propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate (PubChem CID 142752855) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate
PubChem CID142752855
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namepropan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate
SMILESCc1ccc(C#Cc2ccc3cccnc3c2CN(NC(=O)OC(C)C)C(=O)OC(C)C)cc1
InChIInChI=1S/C27H29N3O4/c1-18(2)33-26(31)29-30(27(32)34-19(3)4)17-24-22(13-12-21-10-8-20(5)9-11-21)14-15-23-7-6-16-28-25(23)24/h6-11,14-16,18-19H,17H2,1-5H3,(H,29,31)
InChIKeyGLAFBTOBJGBPIK-UHFFFAOYSA-N
XLogP5.34
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate with MolForge

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Related Compounds

2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
CID 118423556
propan-2-yl N-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102289136
3-[(7-chloroquinolin-8-yl)methyl-methylamino]-2-methylpropanoic acid
CID 122120288
S-(4-methylphenyl) 2-quinolin-8-yloxyethanethioate
CID 10267346
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate
CID 118423558
6-[2-(4-methylphenyl)ethynyl]quinoline
CID 58362500
propan-2-yl N-methyl-N-(pyrimidin-2-ylmethyl)carbamate
CID 177326284
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane
CID 161301211
europium;formaldehyde;2-methoxypropane;1,10-phenanthroline
CID 143959644
2-(4-methylphenoxy)-N-(2-quinolin-8-ylethyl)acetamide
CID 36644007
N-methyl-4-(8-methylquinolin-7-yl)but-3-yn-1-amine
CID 170465060

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate?
The IUPAC name of propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate (CID 142752855) is propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate.
What is the SMILES notation for propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate?
The canonical SMILES for propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate is Cc1ccc(C#Cc2ccc3cccnc3c2CN(NC(=O)OC(C)C)C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate?
The InChIKey is GLAFBTOBJGBPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18(2)33-26(31)29-30(27(32)34-19(3)4)17-24-22(13-12-21-10-8-20(5)9-11-21)14-15-23-7-6-16-28-25(23)24/h6-11,14-16,18-19H,17H2,1-5H3,(H,29,31).
What are the key properties of propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate?
propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate has a molecular weight of 459.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[7-[2-(4-methylphenyl)ethynyl]quinolin-8-yl]methyl]-N-(propan-2-yloxycarbonylamino)carbamate is sourced from PubChem (CID 142752855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).