17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol

C19H22N4O2 — CID 136592379

IUPAC17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol
SMILESCc1cc2nn3c(cnc13)-c1ccc(O)c(c1)OCCCCCCN2
InChIInChI=1S/C19H22N4O2/c1-13-10-18-20-8-4-2-3-5-9-25-17-11-14(6-7-16(17)24)15-12-21-19(13)23(15)22-18/h6-7,10-12,24H,2-5,8-9H2,1H3,(H,20,22)
InChIKeyXPRWBQCDBPUEDC-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.78
Rot. Bonds

About 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol

17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol (PubChem CID 136592379) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol.

Molecular Properties

Compound Name17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol
PubChem CID136592379
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol
SMILESCc1cc2nn3c(cnc13)-c1ccc(O)c(c1)OCCCCCCN2
InChIInChI=1S/C19H22N4O2/c1-13-10-18-20-8-4-2-3-5-9-25-17-11-14(6-7-16(17)24)15-12-21-19(13)23(15)22-18/h6-7,10-12,24H,2-5,8-9H2,1H3,(H,20,22)
InChIKeyXPRWBQCDBPUEDC-UHFFFAOYSA-N
XLogP3.78
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol?
The IUPAC name of 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol (CID 136592379) is 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol.
What is the SMILES notation for 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol?
The canonical SMILES for 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol is Cc1cc2nn3c(cnc13)-c1ccc(O)c(c1)OCCCCCCN2.
What is the InChIKey of 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol?
The InChIKey is XPRWBQCDBPUEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-10-18-20-8-4-2-3-5-9-25-17-11-14(6-7-16(17)24)15-12-21-19(13)23(15)22-18/h6-7,10-12,24H,2-5,8-9H2,1H3,(H,20,22).
What are the key properties of 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol?
17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol has a molecular weight of 338.41 g/mol, XLogP of 3.78, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-7-oxa-14,19,21,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-5-ol is sourced from PubChem (CID 136592379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).