methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate

C30H30N4O5 — CID 153351017

IUPACmethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2ccccc12
InChIInChI=1S/C30H30N4O5/c1-30(2,3)39-29(37)31-18-19-10-9-12-21(16-19)27-32-24-15-8-6-13-22(24)26(34-27)28(36)33-23-14-7-5-11-20(23)17-25(35)38-4/h5-16H,17-18H2,1-4H3,(H,31,37)(H,33,36)
InChIKeyQNVMSEBODQTAFZ-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.29
Rot. Bonds7

About methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate

methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate (PubChem CID 153351017) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate
PubChem CID153351017
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Namemethyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2ccccc12
InChIInChI=1S/C30H30N4O5/c1-30(2,3)39-29(37)31-18-19-10-9-12-21(16-19)27-32-24-15-8-6-13-22(24)26(34-27)28(36)33-23-14-7-5-11-20(23)17-25(35)38-4/h5-16H,17-18H2,1-4H3,(H,31,37)(H,33,36)
InChIKeyQNVMSEBODQTAFZ-UHFFFAOYSA-N
XLogP5.29
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

Phenyl-[(2-phenyl-quinazoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10810808
4-(4-Phenylpiperazine-1-carbonyl)quinazoline-2-carboxamide
CID 44144297
Ethyl 4-[[ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoate
CID 90655961
4-[[Ethyl-(4-phenylquinazoline-2-carbonyl)amino]methyl]benzoic acid
CID 90655962
diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 90672041
Ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate
CID 25024335
tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate
CID 46869180
US10138212, Example 74
CID 122444998
N-[2-(dimethylamino)ethyl]-7-oxobenzo[e]perimidine-2-carboxamide
CID 10545544
4-benzoyl-N-(2-hydroxyethyl)quinazoline-2-carboxamide
CID 44144293
N-(2-hydroxyethyl)-4-(4-methylbenzoyl)quinazoline-2-carboxamide
CID 44144295
Ethyl 2-[(4-methylphenyl)methylcarbamoyl]quinazoline-4-carboxylate
CID 44144300

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate (CID 153351017) is methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2ccccc12.
What is the InChIKey of methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
The InChIKey is QNVMSEBODQTAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-30(2,3)39-29(37)31-18-19-10-9-12-21(16-19)27-32-24-15-8-6-13-22(24)26(34-27)28(36)33-23-14-7-5-11-20(23)17-25(35)38-4/h5-16H,17-18H2,1-4H3,(H,31,37)(H,33,36).
What are the key properties of methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate?
methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate has a molecular weight of 526.59 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 153351017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).