4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide

C30H31N5O5 — CID 123572435

IUPAC4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=CCN4CC5OCCOC5C4)cc23)c1
InChIInChI=1S/C30H31N5O5/c1-2-20-5-3-6-21(13-20)33-30-23-14-25(26(15-24(23)31-19-32-30)40-22-8-10-37-18-22)34-29(36)7-4-9-35-16-27-28(17-35)39-12-11-38-27/h1,3-7,13-15,19,22,27-28H,8-12,16-18H2,(H,34,36)(H,31,32,33)
InChIKeySKOJESISWOEIRA-UHFFFAOYSA-N
MW541.61 g/mol
LogP3.12
Rot. Bonds8

About 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide

4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide (PubChem CID 123572435) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
PubChem CID123572435
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=CCN4CC5OCCOC5C4)cc23)c1
InChIInChI=1S/C30H31N5O5/c1-2-20-5-3-6-21(13-20)33-30-23-14-25(26(15-24(23)31-19-32-30)40-22-8-10-37-18-22)34-29(36)7-4-9-35-16-27-28(17-35)39-12-11-38-27/h1,3-7,13-15,19,22,27-28H,8-12,16-18H2,(H,34,36)(H,31,32,33)
InChIKeySKOJESISWOEIRA-UHFFFAOYSA-N
XLogP3.12
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide with MolForge

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Related Compounds

N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
N-[4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66555108
N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide
CID 53312253
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 89496454
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
(E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide
CID 86305766
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 122191942
(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 118045091
3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol
CID 163593949
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[(2S)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide
CID 70041470
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
CID 146255801

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide?
The IUPAC name of 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide (CID 123572435) is 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide is C#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=CCN4CC5OCCOC5C4)cc23)c1.
What is the InChIKey of 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide?
The InChIKey is SKOJESISWOEIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-2-20-5-3-6-21(13-20)33-30-23-14-25(26(15-24(23)31-19-32-30)40-22-8-10-37-18-22)34-29(36)7-4-9-35-16-27-28(17-35)39-12-11-38-27/h1,3-7,13-15,19,22,27-28H,8-12,16-18H2,(H,34,36)(H,31,32,33).
What are the key properties of 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide?
4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide has a molecular weight of 541.61 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 123572435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).