(1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

C13H16N4O3 — CID 127033105

IUPAC(1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCc1ccn2c1C(=O)N[C@@H]1[C@H]2C[C@]2(O)[C@H]1NC(=O)N2C
InChIInChI=1S/C13H16N4O3/c1-6-3-4-17-7-5-13(20)10(15-12(19)16(13)2)8(7)14-11(18)9(6)17/h3-4,7-8,10,20H,5H2,1-2H3,(H,14,18)(H,15,19)/t7-,8-,10+,13+/m1/s1
InChIKeyBDZFIZSFOALSGI-QKBQYUARSA-N
MW276.30 g/mol
LogP-0.43
Rot. Bonds

About (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

(1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 127033105) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.

Molecular Properties

Compound Name(1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID127033105
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCc1ccn2c1C(=O)N[C@@H]1[C@H]2C[C@]2(O)[C@H]1NC(=O)N2C
InChIInChI=1S/C13H16N4O3/c1-6-3-4-17-7-5-13(20)10(15-12(19)16(13)2)8(7)14-11(18)9(6)17/h3-4,7-8,10,20H,5H2,1-2H3,(H,14,18)(H,15,19)/t7-,8-,10+,13+/m1/s1
InChIKeyBDZFIZSFOALSGI-QKBQYUARSA-N
XLogP-0.43
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The IUPAC name of (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 127033105) is (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.
What is the SMILES notation for (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The canonical SMILES for (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is Cc1ccn2c1C(=O)N[C@@H]1[C@H]2C[C@]2(O)[C@H]1NC(=O)N2C.
What is the InChIKey of (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is BDZFIZSFOALSGI-QKBQYUARSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-6-3-4-17-7-5-13(20)10(15-12(19)16(13)2)8(7)14-11(18)9(6)17/h3-4,7-8,10,20H,5H2,1-2H3,(H,14,18)(H,15,19)/t7-,8-,10+,13+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
(1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione has a molecular weight of 276.30 g/mol, XLogP of -0.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,14S)-14-hydroxy-5,13-dimethyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is sourced from PubChem (CID 127033105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).