5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione

C25H26N4O5 — CID 91936420

IUPAC5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione
SMILESC#CCOC1=CC(=O)/C(=N/c2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)CC1=O
InChIInChI=1S/C25H26N4O5/c1-3-10-33-22-15-20(30)19(13-21(22)31)28-25-17-12-23(32-2)24(14-18(17)26-16-27-25)34-11-6-9-29-7-4-5-8-29/h1,12,14-16H,4-11,13H2,2H3/b28-19+
InChIKeyUPQQZTMIRXWKNI-TURZUDJPSA-N
MW462.51 g/mol
LogP2.65
Rot. Bonds9

About 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione

5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione (PubChem CID 91936420) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione
PubChem CID91936420
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione
SMILESC#CCOC1=CC(=O)/C(=N/c2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)CC1=O
InChIInChI=1S/C25H26N4O5/c1-3-10-33-22-15-20(30)19(13-21(22)31)28-25-17-12-23(32-2)24(14-18(17)26-16-27-25)34-11-6-9-29-7-4-5-8-29/h1,12,14-16H,4-11,13H2,2H3/b28-19+
InChIKeyUPQQZTMIRXWKNI-TURZUDJPSA-N
XLogP2.65
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid
CID 90717190
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione
CID 91389039
4-chloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trideuteriomethoxy)quinazoline
CID 87631738
7-methoxy-4-(1H-pyrazol-4-yloxy)-6-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 154458074
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449
2-[4-[3-(4-amino-6-methoxyquinazolin-7-yl)oxypropyl]piperazin-1-yl]ethanol
CID 141094981
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone
CID 58960248
6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 177382773
4-chloro-8-methoxy-7-(3-piperidin-1-ylpropoxy)-2,3-dihydrocyclopenta[c]quinolin-1-one
CID 140883782
4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline
CID 87139152

Frequently Asked Questions

What is the IUPAC name of 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione?
The IUPAC name of 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione (CID 91936420) is 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione is C#CCOC1=CC(=O)/C(=N/c2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)CC1=O.
What is the InChIKey of 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione?
The InChIKey is UPQQZTMIRXWKNI-TURZUDJPSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-3-10-33-22-15-20(30)19(13-21(22)31)28-25-17-12-23(32-2)24(14-18(17)26-16-27-25)34-11-6-9-29-7-4-5-8-29/h1,12,14-16H,4-11,13H2,2H3/b28-19+.
What are the key properties of 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione?
5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione has a molecular weight of 462.51 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione is sourced from PubChem (CID 91936420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).