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

C27H29N5O4 — CID 71617440

IUPAC7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCC5(C4)CN(C)C(=O)O5)cc23)c1
InChIInChI=1S/C27H29N5O4/c1-4-19-7-5-8-20(13-19)30-25-21-14-24(23(34-3)15-22(21)28-18-29-25)35-12-6-10-32-11-9-27(17-32)16-31(2)26(33)36-27/h1,5,7-8,13-15,18H,6,9-12,16-17H2,2-3H3,(H,28,29,30)
InChIKeyNMIBDECITOSTOT-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.66
Rot. Bonds8

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

7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 71617440) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID71617440
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCC5(C4)CN(C)C(=O)O5)cc23)c1
InChIInChI=1S/C27H29N5O4/c1-4-19-7-5-8-20(13-19)30-25-21-14-24(23(34-3)15-22(21)28-18-29-25)35-12-6-10-32-11-9-27(17-32)16-31(2)26(33)36-27/h1,5,7-8,13-15,18H,6,9-12,16-17H2,2-3H3,(H,28,29,30)
InChIKeyNMIBDECITOSTOT-UHFFFAOYSA-N
XLogP3.66
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 71616032
N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
CID 118721148
6-[3-(3-ethyl-5-methylmorpholin-4-yl)propoxy]-N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine
CID 71617441
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5-oxa-2-azaspiro[3.4]octan-6-one
CID 71616751
N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine
CID 118724348
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one
CID 70025721

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 71617440) is 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCC5(C4)CN(C)C(=O)O5)cc23)c1.
What is the InChIKey of 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is NMIBDECITOSTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-4-19-7-5-8-20(13-19)30-25-21-14-24(23(34-3)15-22(21)28-18-29-25)35-12-6-10-32-11-9-27(17-32)16-31(2)26(33)36-27/h1,5,7-8,13-15,18H,6,9-12,16-17H2,2-3H3,(H,28,29,30).
What are the key properties of 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 487.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 71617440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).