5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C20H19N5O2 — CID 98075152

IUPAC5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=C([C@@H]1CC=CCC1)N1Cc2nc3cc(-c4ccccn4)[nH]n3c(=O)c2C1
InChIInChI=1S/C20H19N5O2/c26-19(13-6-2-1-3-7-13)24-11-14-17(12-24)22-18-10-16(23-25(18)20(14)27)15-8-4-5-9-21-15/h1-2,4-5,8-10,13,23H,3,6-7,11-12H2/t13-/m1/s1
InChIKeyDKKACRNYNTXPRV-CYBMUJFWSA-N
MW361.41 g/mol
LogP2.28
Rot. Bonds2

About 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 98075152) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID98075152
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=C([C@@H]1CC=CCC1)N1Cc2nc3cc(-c4ccccn4)[nH]n3c(=O)c2C1
InChIInChI=1S/C20H19N5O2/c26-19(13-6-2-1-3-7-13)24-11-14-17(12-24)22-18-10-16(23-25(18)20(14)27)15-8-4-5-9-21-15/h1-2,4-5,8-10,13,23H,3,6-7,11-12H2/t13-/m1/s1
InChIKeyDKKACRNYNTXPRV-CYBMUJFWSA-N
XLogP2.28
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 98075152) is 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=C([C@@H]1CC=CCC1)N1Cc2nc3cc(-c4ccccn4)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is DKKACRNYNTXPRV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N5O2/c26-19(13-6-2-1-3-7-13)24-11-14-17(12-24)22-18-10-16(23-25(18)20(14)27)15-8-4-5-9-21-15/h1-2,4-5,8-10,13,23H,3,6-7,11-12H2/t13-/m1/s1.
What are the key properties of 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 361.41 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-cyclohex-3-ene-1-carbonyl]-11-pyridin-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 98075152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).