2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide

C22H22ClN5O2 — CID 126673375

IUPAC2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(cnn2C)-c2cn(C)c(=O)cc21
InChIInChI=1S/C22H22ClN5O2/c1-4-24-19(29)10-18-15-9-20(30)27(2)12-17(15)16-11-25-28(3)22(16)21(26-18)13-5-7-14(23)8-6-13/h5-9,11-12,18H,4,10H2,1-3H3,(H,24,29)/t18-/m0/s1
InChIKeyCIJBRUHXNFAEHT-SFHVURJKSA-N
MW423.90 g/mol
LogP2.86
Rot. Bonds4

About 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide (PubChem CID 126673375) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide
PubChem CID126673375
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(cnn2C)-c2cn(C)c(=O)cc21
InChIInChI=1S/C22H22ClN5O2/c1-4-24-19(29)10-18-15-9-20(30)27(2)12-17(15)16-11-25-28(3)22(16)21(26-18)13-5-7-14(23)8-6-13/h5-9,11-12,18H,4,10H2,1-3H3,(H,24,29)/t18-/m0/s1
InChIKeyCIJBRUHXNFAEHT-SFHVURJKSA-N
XLogP2.86
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide (CID 126673375) is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(cnn2C)-c2cn(C)c(=O)cc21.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide?
The InChIKey is CIJBRUHXNFAEHT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-4-24-19(29)10-18-15-9-20(30)27(2)12-17(15)16-11-25-28(3)22(16)21(26-18)13-5-7-14(23)8-6-13/h5-9,11-12,18H,4,10H2,1-3H3,(H,24,29)/t18-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide?
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide has a molecular weight of 423.90 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]-N-ethylacetamide is sourced from PubChem (CID 126673375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).