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

C28H28ClN7O3 — CID 170429947

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

2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide (PubChem CID 170429947) has the molecular formula C28H28ClN7O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide
• PubChem CID: 170429947
• Molecular Formula: C28H28ClN7O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.19
• IUPAC Name: 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide
• SMILES: CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4c(C)cccc4Cl)[C@H](O)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C28H28ClN7O3/c1-3-39-18-11-19(26-20-13-31-33-27(20)34-36(26)14-18)17-7-8-24(30-12-17)35-10-9-22(23(37)15-35)32-28(38)25-16(2)5-4-6-21(25)29/h4-8,11-14,22-23,37H,3,9-10,15H2,1-2H3,(H,32,38)(H,33,34)/t22-,23+/m0/s1
• InChIKey: UGGPUDUVYKQCBS-XZOQPEGZSA-N
• XLogP: 4.00
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide?

The IUPAC name of 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide (CID 170429947) is 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4c(C)cccc4Cl)[C@H](O)C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide?

The InChIKey is UGGPUDUVYKQCBS-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H28ClN7O3/c1-3-39-18-11-19(26-20-13-31-33-27(20)34-36(26)14-18)17-7-8-24(30-12-17)35-10-9-22(23(37)15-35)32-28(38)25-16(2)5-4-6-21(25)29/h4-8,11-14,22-23,37H,3,9-10,15H2,1-2H3,(H,32,38)(H,33,34)/t22-,23+/m0/s1.

What are the key properties of 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide?

2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide has a molecular weight of 546.03 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide is sourced from PubChem (CID 170429947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).