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

C14H19N5O — CID 10754735

IUPAC(11R,15S)-8-methyl-4-propyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCCCc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C14H19N5O/c1-3-5-10-16-11-12(17-10)19-9-7-4-6-8(9)15-14(19)18(2)13(11)20/h8-9H,3-7H2,1-2H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyRDZZJAYBTFSBNH-BDAKNGLRSA-N
MW273.34 g/mol
LogP1.54
Rot. Bonds2

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

(11R,15S)-8-methyl-4-propyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10754735) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is (11R,15S)-8-methyl-4-propyl-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)-8-methyl-4-propyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10754735
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name(11R,15S)-8-methyl-4-propyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCCCc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C14H19N5O/c1-3-5-10-16-11-12(17-10)19-9-7-4-6-8(9)15-14(19)18(2)13(11)20/h8-9H,3-7H2,1-2H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyRDZZJAYBTFSBNH-BDAKNGLRSA-N
XLogP1.54
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R,15S)-8-methyl-4-propyl-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

Dpcpx
CID 1329
8-Cyclopentyltheophylline
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Gsk-256073
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8-Isopropyltheophylline
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3,9-Dihydro-1,3-dimethyl-8-propyl-1H-purine-2,6-dione
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)-8-methyl-4-propyl-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)-8-methyl-4-propyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10754735) is (11R,15S)-8-methyl-4-propyl-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)-8-methyl-4-propyl-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)-8-methyl-4-propyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is CCCc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12.
What is the InChIKey of (11R,15S)-8-methyl-4-propyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is RDZZJAYBTFSBNH-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H19N5O/c1-3-5-10-16-11-12(17-10)19-9-7-4-6-8(9)15-14(19)18(2)13(11)20/h8-9H,3-7H2,1-2H3,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (11R,15S)-8-methyl-4-propyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-8-methyl-4-propyl-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 273.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-8-methyl-4-propyl-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 10754735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).