(4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one

C18H22N6O — CID 159885303

IUPAC(4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one
SMILESC[C@H]1NC2C(C(=O)N(C)C3NC4C=CC=C4N23)N1Cc1ccncc1
InChIInChI=1S/C18H22N6O/c1-11-20-16-15(23(11)10-12-6-8-19-9-7-12)17(25)22(2)18-21-13-4-3-5-14(13)24(16)18/h3-9,11,13,15-16,18,20-21H,10H2,1-2H3/t11-,13?,15?,16?,18?/m0/s1
InChIKeyNUBDLRGGGIDRCR-KOGDIJHLSA-N
MW338.42 g/mol
LogP0.01
Rot. Bonds2

About (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one

(4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one (PubChem CID 159885303) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one.

Molecular Properties

Compound Name(4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one
PubChem CID159885303
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one
SMILESC[C@H]1NC2C(C(=O)N(C)C3NC4C=CC=C4N23)N1Cc1ccncc1
InChIInChI=1S/C18H22N6O/c1-11-20-16-15(23(11)10-12-6-8-19-9-7-12)17(25)22(2)18-21-13-4-3-5-14(13)24(16)18/h3-9,11,13,15-16,18,20-21H,10H2,1-2H3/t11-,13?,15?,16?,18?/m0/s1
InChIKeyNUBDLRGGGIDRCR-KOGDIJHLSA-N
XLogP0.01
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one?
The IUPAC name of (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one (CID 159885303) is (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one.
What is the SMILES notation for (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one?
The canonical SMILES for (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one is C[C@H]1NC2C(C(=O)N(C)C3NC4C=CC=C4N23)N1Cc1ccncc1.
What is the InChIKey of (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one?
The InChIKey is NUBDLRGGGIDRCR-KOGDIJHLSA-N. The full InChI is InChI=1S/C18H22N6O/c1-11-20-16-15(23(11)10-12-6-8-19-9-7-12)17(25)22(2)18-21-13-4-3-5-14(13)24(16)18/h3-9,11,13,15-16,18,20-21H,10H2,1-2H3/t11-,13?,15?,16?,18?/m0/s1.
What are the key properties of (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one?
(4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one has a molecular weight of 338.42 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,8-dimethyl-5-(pyridin-4-ylmethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-12,14-dien-7-one is sourced from PubChem (CID 159885303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).