methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C34H43N5O8 — CID 164598810

About methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 164598810) has the molecular formula C34H43N5O8 and a molecular weight of 649.75 g/mol. Its IUPAC name is methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 164598810
• Molecular Formula: C34H43N5O8
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.31
• IUPAC Name: methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(C(c3c#cc(N)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1
• InChI: InChI=1S/C34H43N5O8/c1-42-33(40)30-7-3-5-28(36-30)25-38-13-17-44-21-23-46-19-15-39(16-20-47-24-22-45-18-14-38)32(26-9-11-27(35)12-10-26)29-6-4-8-31(37-29)34(41)43-2/h3-9,11,32H,13-25,35H2,1-2H3
• InChIKey: NIQHBSHFUYUSKA-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 147.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 164598810) is methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(C(c3c#cc(N)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1.

What is the InChIKey of methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is NIQHBSHFUYUSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O8/c1-42-33(40)30-7-3-5-28(36-30)25-38-13-17-44-21-23-46-19-15-39(16-20-47-24-22-45-18-14-38)32(26-9-11-27(35)12-10-26)29-6-4-8-31(37-29)34(41)43-2/h3-9,11,32H,13-25,35H2,1-2H3.

What are the key properties of methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 649.75 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[16-[(4-aminocyclohexa-1,3-dien-5-yn-1-yl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 164598810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).