N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide

C49H58Cl2N10O4 — CID 172580338

About N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide

N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide (PubChem CID 172580338) has the molecular formula C49H58Cl2N10O4 and a molecular weight of 921.97 g/mol. Its IUPAC name is N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide.

Molecular Properties

• Compound Name: N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide
• PubChem CID: 172580338
• Molecular Formula: C49H58Cl2N10O4
• Molecular Weight: 921.97 g/mol
• Exact Mass: 920.40
• IUPAC Name: N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide
• SMILES: CCc1c(-c2ccc(C(=O)NCCNC(=O)CCCCCCCCCC(=O)NCCn3ccc(-c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C)CC6)n3)nc2)cnc(N)c1-c1ccc(O)cc1
• InChI: InChI=1S/C49H58Cl2N10O4/c1-3-34-36(29-57-48(52)44(34)31-13-16-33(62)17-14-31)32-15-18-41(56-28-32)49(65)55-22-21-53-42(63)11-9-7-5-4-6-8-10-12-43(64)54-23-26-61-25-20-40(59-61)35-27-38(50)46(51)47-45(35)37-30-60(2)24-19-39(37)58-47/h13-18,20,25,27-29,58,62H,3-12,19,21-24,26,30H2,1-2H3,(H2,52,57)(H,53,63)(H,54,64)(H,55,65)
• InChIKey: QHXMGLUUJIYVMT-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 196.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.97
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide?

The IUPAC name of N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide (CID 172580338) is N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide.

What is the SMILES notation for N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide?

The canonical SMILES for N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide is CCc1c(-c2ccc(C(=O)NCCNC(=O)CCCCCCCCCC(=O)NCCn3ccc(-c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C)CC6)n3)nc2)cnc(N)c1-c1ccc(O)cc1.

What is the InChIKey of N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide?

The InChIKey is QHXMGLUUJIYVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58Cl2N10O4/c1-3-34-36(29-57-48(52)44(34)31-13-16-33(62)17-14-31)32-15-18-41(56-28-32)49(65)55-22-21-53-42(63)11-9-7-5-4-6-8-10-12-43(64)54-23-26-61-25-20-40(59-61)35-27-38(50)46(51)47-45(35)37-30-60(2)24-19-39(37)58-47/h13-18,20,25,27-29,58,62H,3-12,19,21-24,26,30H2,1-2H3,(H2,52,57)(H,53,63)(H,54,64)(H,55,65).

What are the key properties of N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide?

N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide has a molecular weight of 921.97 g/mol, XLogP of 8.47, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]pyridine-2-carbonyl]amino]ethyl]-N'-[2-[3-(6,7-dichloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethyl]undecanediamide is sourced from PubChem (CID 172580338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).