(11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

C14H20N6O — CID 10565296

IUPAC(11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN(C)Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C14H20N6O/c1-18(2)7-10-16-11-12(17-10)20-9-6-4-5-8(9)15-14(20)19(3)13(11)21/h8-9H,4-7H2,1-3H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyWZMCNGMZEUXKFK-BDAKNGLRSA-N
MW288.36 g/mol
LogP0.65
Rot. Bonds2

About (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

(11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10565296) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10565296
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name(11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN(C)Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C14H20N6O/c1-18(2)7-10-16-11-12(17-10)20-9-6-4-5-8(9)15-14(20)19(3)13(11)21/h8-9H,4-7H2,1-3H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyWZMCNGMZEUXKFK-BDAKNGLRSA-N
XLogP0.65
TPSA67.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one with MolForge

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Related Compounds

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CID 1329
8-Cyclopentyltheophylline
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Gsk-256073
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8-Isopropyltheophylline
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CID 76104
Cpfpx
CID 5461879
((S)-(-)-8-(3-oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione)
CID 60949
3,9-Dihydro-1,3,8-trimethyl-1H-purine-2,6-dione
CID 95030
Theophylline, 8-hexyl-
CID 79481
8-Cyclopropyltheophylline
CID 97135
8-Cyclobutyltheophylline
CID 97136
8-((dimethylamino)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 853496

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The IUPAC name of (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10565296) is (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.
What is the SMILES notation for (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The canonical SMILES for (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is CN(C)Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12.
What is the InChIKey of (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is WZMCNGMZEUXKFK-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H20N6O/c1-18(2)7-10-16-11-12(17-10)20-9-6-4-5-8(9)15-14(20)19(3)13(11)21/h8-9H,4-7H2,1-3H3,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one has a molecular weight of 288.36 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4-[(dimethylamino)methyl]-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 10565296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).