tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

C30H36N6O3 — CID 122470420

IUPACtert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3c(NCCNc4ccnc5ccccc45)ncnc3c2)CC1
InChIInChI=1S/C30H36N6O3/c1-30(2,3)39-29(37)36-16-11-21(12-17-36)19-38-22-8-9-24-27(18-22)34-20-35-28(24)33-15-14-32-26-10-13-31-25-7-5-4-6-23(25)26/h4-10,13,18,20-21H,11-12,14-17,19H2,1-3H3,(H,31,32)(H,33,34,35)
InChIKeyMYAQTYJHXSAEGW-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.73
Rot. Bonds8

About tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 122470420) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID122470420
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Nametert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3c(NCCNc4ccnc5ccccc45)ncnc3c2)CC1
InChIInChI=1S/C30H36N6O3/c1-30(2,3)39-29(37)36-16-11-21(12-17-36)19-38-22-8-9-24-27(18-22)34-20-35-28(24)33-15-14-32-26-10-13-31-25-7-5-4-6-23(25)26/h4-10,13,18,20-21H,11-12,14-17,19H2,1-3H3,(H,31,32)(H,33,34,35)
InChIKeyMYAQTYJHXSAEGW-UHFFFAOYSA-N
XLogP5.73
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-methylphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 122470372
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
tert-butyl 4-[[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 68662723
tert-butyl (3R)-3-(quinolin-4-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 164884595
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate
CID 69318255
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 122470420) is tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc3c(NCCNc4ccnc5ccccc45)ncnc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is MYAQTYJHXSAEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30(2,3)39-29(37)36-16-11-21(12-17-36)19-38-22-8-9-24-27(18-22)34-20-35-28(24)33-15-14-32-26-10-13-31-25-7-5-4-6-23(25)26/h4-10,13,18,20-21H,11-12,14-17,19H2,1-3H3,(H,31,32)(H,33,34,35).
What are the key properties of tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(quinolin-4-ylamino)ethylamino]quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 122470420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).