[2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate

C43H44ClN5O4 — CID 158882490

About [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate

[2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate (PubChem CID 158882490) has the molecular formula C43H44ClN5O4 and a molecular weight of 730.31 g/mol. Its IUPAC name is [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate.

Molecular Properties

• Compound Name: [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate
• PubChem CID: 158882490
• Molecular Formula: C43H44ClN5O4
• Molecular Weight: 730.31 g/mol
• Exact Mass: 729.31
• IUPAC Name: [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate
• SMILES: Cc1cc(OCCCC2=C(C(=O)NCc3cc(OC=O)cc(N4CCc5ccccc5C4)n3)Cc3c2cccc3-c2c(C)nn(C)c2C)cc(C)c1Cl
• InChI: InChI=1S/C43H44ClN5O4/c1-26-18-33(19-27(2)42(26)44)52-17-9-14-36-35-12-8-13-37(41-28(3)47-48(5)29(41)4)38(35)22-39(36)43(51)45-23-32-20-34(53-25-50)21-40(46-32)49-16-15-30-10-6-7-11-31(30)24-49/h6-8,10-13,18-21,25H,9,14-17,22-24H2,1-5H3,(H,45,51)
• InChIKey: JDEVFPSVOKEKIJ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.31
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate?

The IUPAC name of [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate (CID 158882490) is [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate.

What is the SMILES notation for [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate?

The canonical SMILES for [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate is Cc1cc(OCCCC2=C(C(=O)NCc3cc(OC=O)cc(N4CCc5ccccc5C4)n3)Cc3c2cccc3-c2c(C)nn(C)c2C)cc(C)c1Cl.

What is the InChIKey of [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate?

The InChIKey is JDEVFPSVOKEKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN5O4/c1-26-18-33(19-27(2)42(26)44)52-17-9-14-36-35-12-8-13-37(41-28(3)47-48(5)29(41)4)38(35)22-39(36)43(51)45-23-32-20-34(53-25-50)21-40(46-32)49-16-15-30-10-6-7-11-31(30)24-49/h6-8,10-13,18-21,25H,9,14-17,22-24H2,1-5H3,(H,45,51).

What are the key properties of [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate?

[2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate has a molecular weight of 730.31 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl] formate is sourced from PubChem (CID 158882490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).