4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one

C26H34N4O2 — CID 137037718

IUPAC4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one
SMILESCCC(C)C(C)CCC(=O)N1CCNc2ccn3ncc(c3c2)-c2cccc(c2)OCC1
InChIInChI=1S/C26H34N4O2/c1-4-19(2)20(3)8-9-26(31)29-13-11-27-22-10-12-30-25(17-22)24(18-28-30)21-6-5-7-23(16-21)32-15-14-29/h5-7,10,12,16-20,27H,4,8-9,11,13-15H2,1-3H3
InChIKeyCZYMOHZTNDHAOR-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.10
Rot. Bonds5

About 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one

4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one (PubChem CID 137037718) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one.

Molecular Properties

Compound Name4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one
PubChem CID137037718
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one
SMILESCCC(C)C(C)CCC(=O)N1CCNc2ccn3ncc(c3c2)-c2cccc(c2)OCC1
InChIInChI=1S/C26H34N4O2/c1-4-19(2)20(3)8-9-26(31)29-13-11-27-22-10-12-30-25(17-22)24(18-28-30)21-6-5-7-23(16-21)32-15-14-29/h5-7,10,12,16-20,27H,4,8-9,11,13-15H2,1-3H3
InChIKeyCZYMOHZTNDHAOR-UHFFFAOYSA-N
XLogP5.10
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one?
The IUPAC name of 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one (CID 137037718) is 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one.
What is the SMILES notation for 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one?
The canonical SMILES for 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one is CCC(C)C(C)CCC(=O)N1CCNc2ccn3ncc(c3c2)-c2cccc(c2)OCC1.
What is the InChIKey of 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one?
The InChIKey is CZYMOHZTNDHAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-4-19(2)20(3)8-9-26(31)29-13-11-27-22-10-12-30-25(17-22)24(18-28-30)21-6-5-7-23(16-21)32-15-14-29/h5-7,10,12,16-20,27H,4,8-9,11,13-15H2,1-3H3.
What are the key properties of 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one?
4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one has a molecular weight of 434.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-(7-oxa-10,13,17,18-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)heptan-1-one is sourced from PubChem (CID 137037718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).