(1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

C31H41N5O5 — CID 125416027

About (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

(1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (PubChem CID 125416027) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

Molecular Properties

• Compound Name: (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• PubChem CID: 125416027
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
• SMILES: CN1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccncc5)ccc4C(=O)N3)CC[C@@H]2O)CC1
• InChI: InChI=1S/C31H41N5O5/c1-35-13-8-23(9-14-35)36-19-22-17-26(36)31(39)33-18-29-27(37)5-3-24(41-29)10-15-40-28-16-21(20-6-11-32-12-7-20)2-4-25(28)30(38)34-22/h2,4,6-7,11-12,16,22-24,26-27,29,37H,3,5,8-10,13-15,17-19H2,1H3,(H,33,39)(H,34,38)/t22-,24-,26-,27-,29+/m0/s1
• InChIKey: YALLABQJKJZWBO-USJHEHEUSA-N
• XLogP: 1.82
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The IUPAC name of (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (CID 125416027) is (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

What is the SMILES notation for (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The canonical SMILES for (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is CN1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccncc5)ccc4C(=O)N3)CC[C@@H]2O)CC1.

What is the InChIKey of (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

The InChIKey is YALLABQJKJZWBO-USJHEHEUSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-35-13-8-23(9-14-35)36-19-22-17-26(36)31(39)33-18-29-27(37)5-3-24(41-29)10-15-40-28-16-21(20-6-11-32-12-7-20)2-4-25(28)30(38)34-22/h2,4,6-7,11-12,16,22-24,26-27,29,37H,3,5,8-10,13-15,17-19H2,1H3,(H,33,39)(H,34,38)/t22-,24-,26-,27-,29+/m0/s1.

What are the key properties of (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?

(1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione has a molecular weight of 563.70 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is sourced from PubChem (CID 125416027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).