2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide

C28H29ClN8O2 — CID 170450988

IUPAC2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
SMILESCCOc1cc(-c2cnc(N3CCC(C)(NC(=O)c4c(C)cccc4Cl)CC3)cn2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C28H29ClN8O2/c1-4-39-18-12-19(25-20-13-32-34-26(20)35-37(25)16-18)22-14-31-23(15-30-22)36-10-8-28(3,9-11-36)33-27(38)24-17(2)6-5-7-21(24)29/h5-7,12-16H,4,8-11H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyCKNYQNYHBKDJNR-UHFFFAOYSA-N
MW545.05 g/mol
LogP4.82
Rot. Bonds6

About 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide

2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide (PubChem CID 170450988) has the molecular formula C28H29ClN8O2 and a molecular weight of 545.05 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
PubChem CID170450988
Molecular FormulaC28H29ClN8O2
Molecular Weight545.05 g/mol
Exact Mass544.21
IUPAC Name2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
SMILESCCOc1cc(-c2cnc(N3CCC(C)(NC(=O)c4c(C)cccc4Cl)CC3)cn2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C28H29ClN8O2/c1-4-39-18-12-19(25-20-13-32-34-26(20)35-37(25)16-18)22-14-31-23(15-30-22)36-10-8-28(3,9-11-36)33-27(38)24-17(2)6-5-7-21(24)29/h5-7,12-16H,4,8-11H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyCKNYQNYHBKDJNR-UHFFFAOYSA-N
XLogP4.82
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.05
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide?
The IUPAC name of 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide (CID 170450988) is 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide?
The canonical SMILES for 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide is CCOc1cc(-c2cnc(N3CCC(C)(NC(=O)c4c(C)cccc4Cl)CC3)cn2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide?
The InChIKey is CKNYQNYHBKDJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O2/c1-4-39-18-12-19(25-20-13-32-34-26(20)35-37(25)16-18)22-14-31-23(15-30-22)36-10-8-28(3,9-11-36)33-27(38)24-17(2)6-5-7-21(24)29/h5-7,12-16H,4,8-11H2,1-3H3,(H,33,38)(H,34,35).
What are the key properties of 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide?
2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide has a molecular weight of 545.05 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide is sourced from PubChem (CID 170450988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).