7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide

C17H18N6O2 — CID 136506212

IUPAC7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
SMILESNC(=O)c1ccc2cc1OCCNCCNc1ccn3ncc-2c3n1
InChIInChI=1S/C17H18N6O2/c18-16(24)12-2-1-11-9-14(12)25-8-6-19-4-5-20-15-3-7-23-17(22-15)13(11)10-21-23/h1-3,7,9-10,19H,4-6,8H2,(H2,18,24)(H,20,22)
InChIKeyVEOYHPZZVQOWSQ-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.89
Rot. Bonds1

About 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide

7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide (PubChem CID 136506212) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide.

Molecular Properties

Compound Name7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
PubChem CID136506212
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
SMILESNC(=O)c1ccc2cc1OCCNCCNc1ccn3ncc-2c3n1
InChIInChI=1S/C17H18N6O2/c18-16(24)12-2-1-11-9-14(12)25-8-6-19-4-5-20-15-3-7-23-17(22-15)13(11)10-21-23/h1-3,7,9-10,19H,4-6,8H2,(H2,18,24)(H,20,22)
InChIKeyVEOYHPZZVQOWSQ-UHFFFAOYSA-N
XLogP0.89
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide?
The IUPAC name of 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide (CID 136506212) is 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide.
What is the SMILES notation for 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide?
The canonical SMILES for 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide is NC(=O)c1ccc2cc1OCCNCCNc1ccn3ncc-2c3n1.
What is the InChIKey of 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide?
The InChIKey is VEOYHPZZVQOWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-16(24)12-2-1-11-9-14(12)25-8-6-19-4-5-20-15-3-7-23-17(22-15)13(11)10-21-23/h1-3,7,9-10,19H,4-6,8H2,(H2,18,24)(H,20,22).
What are the key properties of 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide?
7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide is sourced from PubChem (CID 136506212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).