tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate

C36H37N5O5 — CID 170554521

IUPACtert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate
SMILESCOc1ccc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c3ncnc(C)c3c2)cn1
InChIInChI=1S/C36H37N5O5/c1-23-28-19-27(26-16-17-32(44-5)37-21-26)20-31(33(28)39-22-38-23)45-18-8-9-24-12-14-25(15-13-24)34(42)40-29-10-6-7-11-30(29)41-35(43)46-36(2,3)4/h6-7,10-17,19-22H,8-9,18H2,1-5H3,(H,40,42)(H,41,43)
InChIKeyNJPSVBZSTQFELZ-UHFFFAOYSA-N
MW619.72 g/mol
LogP7.62
Rot. Bonds10

About tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate (PubChem CID 170554521) has the molecular formula C36H37N5O5 and a molecular weight of 619.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate
PubChem CID170554521
Molecular FormulaC36H37N5O5
Molecular Weight619.72 g/mol
Exact Mass619.28
IUPAC Nametert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate
SMILESCOc1ccc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c3ncnc(C)c3c2)cn1
InChIInChI=1S/C36H37N5O5/c1-23-28-19-27(26-16-17-32(44-5)37-21-26)20-31(33(28)39-22-38-23)45-18-8-9-24-12-14-25(15-13-24)34(42)40-29-10-6-7-11-30(29)41-35(43)46-36(2,3)4/h6-7,10-17,19-22H,8-9,18H2,1-5H3,(H,40,42)(H,41,43)
InChIKeyNJPSVBZSTQFELZ-UHFFFAOYSA-N
XLogP7.62
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[3-(6-bromo-4-methylquinazolin-8-yl)oxypropyl]benzoyl]amino]phenyl]carbamate
CID 170554565
N-(2-aminophenyl)-10-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxydecanamide
CID 170554620
2-[ethyl-[2-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyethyl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 155567228
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline
CID 175518847
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000
tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate
CID 68690327
tert-butyl N-[2-[[3-(hydroxymethyl)-5-methoxybenzoyl]amino]phenyl]carbamate
CID 67116705
N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide
CID 169494474
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
tert-butyl N-[2-[[4-[2-[(3,4-dimethoxybenzoyl)amino]-1-hydroxyethyl]benzoyl]amino]phenyl]carbamate
CID 20786185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate (CID 170554521) is tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate is COc1ccc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)c3ncnc(C)c3c2)cn1.
What is the InChIKey of tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is NJPSVBZSTQFELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5/c1-23-28-19-27(26-16-17-32(44-5)37-21-26)20-31(33(28)39-22-38-23)45-18-8-9-24-12-14-25(15-13-24)34(42)40-29-10-6-7-11-30(29)41-35(43)46-36(2,3)4/h6-7,10-17,19-22H,8-9,18H2,1-5H3,(H,40,42)(H,41,43).
What are the key properties of tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 619.72 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[3-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxypropyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 170554521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).