(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C16H18N4O2 — CID 170685616

IUPAC(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC[C@@H]1CN2c3c(c(=O)n(C)c4ccccc34)NC(=O)[C@H]2CN1
InChIInChI=1S/C16H18N4O2/c1-9-8-20-12(7-17-9)15(21)18-13-14(20)10-5-3-4-6-11(10)19(2)16(13)22/h3-6,9,12,17H,7-8H2,1-2H3,(H,18,21)/t9-,12-/m1/s1
InChIKeyCAQKPWALTOSAKL-BXKDBHETSA-N
MW298.35 g/mol
LogP0.66
Rot. Bonds

About (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 170685616) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID170685616
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC[C@@H]1CN2c3c(c(=O)n(C)c4ccccc34)NC(=O)[C@H]2CN1
InChIInChI=1S/C16H18N4O2/c1-9-8-20-12(7-17-9)15(21)18-13-14(20)10-5-3-4-6-11(10)19(2)16(13)22/h3-6,9,12,17H,7-8H2,1-2H3,(H,18,21)/t9-,12-/m1/s1
InChIKeyCAQKPWALTOSAKL-BXKDBHETSA-N
XLogP0.66
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 170685616) is (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C[C@@H]1CN2c3c(c(=O)n(C)c4ccccc34)NC(=O)[C@H]2CN1.
What is the InChIKey of (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is CAQKPWALTOSAKL-BXKDBHETSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9-8-20-12(7-17-9)15(21)18-13-14(20)10-5-3-4-6-11(10)19(2)16(13)22/h3-6,9,12,17H,7-8H2,1-2H3,(H,18,21)/t9-,12-/m1/s1.
What are the key properties of (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 298.35 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 170685616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).