4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C25H32N4O4 — CID 21076646

IUPAC4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1OC1CC(O)C=CC31CCN(c1ccnc(OCCCN(C)C)n1)C2
InChIInChI=1S/C25H32N4O4/c1-28(2)12-4-14-32-24-26-11-8-21(27-24)29-13-10-25-9-7-18(30)15-20(25)33-23-19(31-3)6-5-17(16-29)22(23)25/h5-9,11,18,20,30H,4,10,12-16H2,1-3H3
InChIKeyIQTUOHVFMXAPNJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.55
Rot. Bonds7

About 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 21076646) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID21076646
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1OC1CC(O)C=CC31CCN(c1ccnc(OCCCN(C)C)n1)C2
InChIInChI=1S/C25H32N4O4/c1-28(2)12-4-14-32-24-26-11-8-21(27-24)29-13-10-25-9-7-18(30)15-20(25)33-23-19(31-3)6-5-17(16-29)22(23)25/h5-9,11,18,20,30H,4,10,12-16H2,1-3H3
InChIKeyIQTUOHVFMXAPNJ-UHFFFAOYSA-N
XLogP2.55
TPSA80.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol with MolForge

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Related Compounds

(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210860
9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209884
9-methoxy-4-phenyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209904
(1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 171352025
4-[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209891
(14R)-4-[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58645954
(1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 171342517
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
(1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 171347138

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 21076646) is 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1OC1CC(O)C=CC31CCN(c1ccnc(OCCCN(C)C)n1)C2.
What is the InChIKey of 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is IQTUOHVFMXAPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-28(2)12-4-14-32-24-26-11-8-21(27-24)29-13-10-25-9-7-18(30)15-20(25)33-23-19(31-3)6-5-17(16-29)22(23)25/h5-9,11,18,20,30H,4,10,12-16H2,1-3H3.
What are the key properties of 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 452.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 21076646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).