N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide

C34H44N4O7 — CID 122165291

About N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide

N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (PubChem CID 122165291) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
• PubChem CID: 122165291
• Molecular Formula: C34H44N4O7
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.32
• IUPAC Name: N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
• SMILES: COc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)c1
• InChI: InChI=1S/C34H44N4O7/c1-42-26-6-4-5-23(19-26)21-37-14-15-38-29(22-37)33(40)35-20-31-28(36-32(39)24-11-16-43-17-12-24)10-9-25(45-31)13-18-44-30-8-3-2-7-27(30)34(38)41/h2-8,19,24-25,28-29,31H,9-18,20-22H2,1H3,(H,35,40)(H,36,39)/t25-,28+,29-,31+/m0/s1
• InChIKey: HIKCHKWOHCYHON-QZWXMGDUSA-N
• XLogP: 2.38
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?

The IUPAC name of N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (CID 122165291) is N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.

What is the SMILES notation for N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?

The canonical SMILES for N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is COc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)c1.

What is the InChIKey of N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?

The InChIKey is HIKCHKWOHCYHON-QZWXMGDUSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-42-26-6-4-5-23(19-26)21-37-14-15-38-29(22-37)33(40)35-20-31-28(36-32(39)24-11-16-43-17-12-24)10-9-25(45-31)13-18-44-30-8-3-2-7-27(30)34(38)41/h2-8,19,24-25,28-29,31H,9-18,20-22H2,1H3,(H,35,40)(H,36,39)/t25-,28+,29-,31+/m0/s1.

What are the key properties of N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?

N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide has a molecular weight of 620.75 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is sourced from PubChem (CID 122165291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).