5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C23H22ClN5OS — CID 515053

IUPAC5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCc1cc(SCc2cnc3c(c2)C(=O)Nc2c(C)cc(Cl)nc2N3C2CC2)cc(C)n1
InChIInChI=1S/C23H22ClN5OS/c1-12-6-19(24)27-22-20(12)28-23(30)18-9-15(10-25-21(18)29(22)16-4-5-16)11-31-17-7-13(2)26-14(3)8-17/h6-10,16H,4-5,11H2,1-3H3,(H,28,30)
InChIKeySNKPYTPMXOONSA-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.61
Rot. Bonds4

About 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 515053) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID515053
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCc1cc(SCc2cnc3c(c2)C(=O)Nc2c(C)cc(Cl)nc2N3C2CC2)cc(C)n1
InChIInChI=1S/C23H22ClN5OS/c1-12-6-19(24)27-22-20(12)28-23(30)18-9-15(10-25-21(18)29(22)16-4-5-16)11-31-17-7-13(2)26-14(3)8-17/h6-10,16H,4-5,11H2,1-3H3,(H,28,30)
InChIKeySNKPYTPMXOONSA-UHFFFAOYSA-N
XLogP5.61
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 515053) is 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is Cc1cc(SCc2cnc3c(c2)C(=O)Nc2c(C)cc(Cl)nc2N3C2CC2)cc(C)n1.
What is the InChIKey of 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is SNKPYTPMXOONSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c1-12-6-19(24)27-22-20(12)28-23(30)18-9-15(10-25-21(18)29(22)16-4-5-16)11-31-17-7-13(2)26-14(3)8-17/h6-10,16H,4-5,11H2,1-3H3,(H,28,30).
What are the key properties of 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 451.98 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclopropyl-13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 515053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).