7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one

C27H29N5O3 — CID 71616032

IUPAC7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCC5(CCNC5=O)C4)cc23)c1
InChIInChI=1S/C27H29N5O3/c1-3-19-6-4-7-20(14-19)31-25-21-15-24(23(34-2)16-22(21)29-18-30-25)35-13-5-11-32-12-9-27(17-32)8-10-28-26(27)33/h1,4,6-7,14-16,18H,5,8-13,17H2,2H3,(H,28,33)(H,29,30,31)
InChIKeyKXYSPTMYTYXONL-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.34
Rot. Bonds8

About 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one

7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 71616032) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID71616032
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCC5(CCNC5=O)C4)cc23)c1
InChIInChI=1S/C27H29N5O3/c1-3-19-6-4-7-20(14-19)31-25-21-15-24(23(34-2)16-22(21)29-18-30-25)35-13-5-11-32-12-9-27(17-32)8-10-28-26(27)33/h1,4,6-7,14-16,18H,5,8-13,17H2,2H3,(H,28,33)(H,29,30,31)
InChIKeyKXYSPTMYTYXONL-UHFFFAOYSA-N
XLogP3.34
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 71617440
N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
CID 118721148
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride
CID 162217910
6-[3-(3-ethyl-5-methylmorpholin-4-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine
CID 71617441
N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine
CID 118724348
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
CID 162055752

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 71616032) is 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCC5(CCNC5=O)C4)cc23)c1.
What is the InChIKey of 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is KXYSPTMYTYXONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-3-19-6-4-7-20(14-19)31-25-21-15-24(23(34-2)16-22(21)29-18-30-25)35-13-5-11-32-12-9-27(17-32)8-10-28-26(27)33/h1,4,6-7,14-16,18H,5,8-13,17H2,2H3,(H,28,33)(H,29,30,31).
What are the key properties of 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one?
7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 471.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 71616032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).