(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

C27H38N6O3 — CID 58645954

IUPAC(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
SMILESCCN(CC)c1nc(N(CC)CC)nc(N2CCC34C=C[C@H](O)CC3Oc3c(OC)ccc(c34)C2)n1
InChIInChI=1S/C27H38N6O3/c1-6-31(7-2)24-28-25(32(8-3)9-4)30-26(29-24)33-15-14-27-13-12-19(34)16-21(27)36-23-20(35-5)11-10-18(17-33)22(23)27/h10-13,19,21,34H,6-9,14-17H2,1-5H3/t19-,21?,27?/m0/s1
InChIKeyUCNBQXNBLHBRGF-YRRHCUTRSA-N
MW494.64 g/mol
LogP3.30
Rot. Bonds8

About (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

(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 (PubChem CID 58645954) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58645954
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name(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
SMILESCCN(CC)c1nc(N(CC)CC)nc(N2CCC34C=C[C@H](O)CC3Oc3c(OC)ccc(c34)C2)n1
InChIInChI=1S/C27H38N6O3/c1-6-31(7-2)24-28-25(32(8-3)9-4)30-26(29-24)33-15-14-27-13-12-19(34)16-21(27)36-23-20(35-5)11-10-18(17-33)22(23)27/h10-13,19,21,34H,6-9,14-17H2,1-5H3/t19-,21?,27?/m0/s1
InChIKeyUCNBQXNBLHBRGF-YRRHCUTRSA-N
XLogP3.30
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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-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
(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
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
(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
(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
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
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
(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
(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)c1nc(N(CC)CC)nc(N2CCC34C=C[C@H](O)CC3Oc3c(OC)ccc(c34)C2)n1.
What is the InChIKey of (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?
The InChIKey is UCNBQXNBLHBRGF-YRRHCUTRSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-6-31(7-2)24-28-25(32(8-3)9-4)30-26(29-24)33-15-14-27-13-12-19(34)16-21(27)36-23-20(35-5)11-10-18(17-33)22(23)27/h10-13,19,21,34H,6-9,14-17H2,1-5H3/t19-,21?,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.64 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58645954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).