2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid

C42H44Cl2N8O7 — CID 155075256

IUPAC2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCN(c2ncc(NC(=O)c3ccc(C4CCN(CC5CCN(c6ncc(NC(=O)c7ccccc7Cl)cc6C(=O)O)CC5)C4)cc3Cl)cc2C(=O)O)CC1
InChIInChI=1S/C42H44Cl2N8O7/c1-25(53)50-14-16-52(17-15-50)38-34(42(58)59)20-30(22-46-38)48-40(55)32-7-6-27(18-36(32)44)28-10-11-49(24-28)23-26-8-12-51(13-9-26)37-33(41(56)57)19-29(21-45-37)47-39(54)31-4-2-3-5-35(31)43/h2-7,18-22,26,28H,8-17,23-24H2,1H3,(H,47,54)(H,48,55)(H,56,57)(H,58,59)
InChIKeyPFMXSDOPSLOODB-UHFFFAOYSA-N
MW843.77 g/mol
LogP6.06
Rot. Bonds11

About 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid

2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 155075256) has the molecular formula C42H44Cl2N8O7 and a molecular weight of 843.77 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid
PubChem CID155075256
Molecular FormulaC42H44Cl2N8O7
Molecular Weight843.77 g/mol
Exact Mass842.27
IUPAC Name2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCN(c2ncc(NC(=O)c3ccc(C4CCN(CC5CCN(c6ncc(NC(=O)c7ccccc7Cl)cc6C(=O)O)CC5)C4)cc3Cl)cc2C(=O)O)CC1
InChIInChI=1S/C42H44Cl2N8O7/c1-25(53)50-14-16-52(17-15-50)38-34(42(58)59)20-30(22-46-38)48-40(55)32-7-6-27(18-36(32)44)28-10-11-49(24-28)23-26-8-12-51(13-9-26)37-33(41(56)57)19-29(21-45-37)47-39(54)31-4-2-3-5-35(31)43/h2-7,18-22,26,28H,8-17,23-24H2,1H3,(H,47,54)(H,48,55)(H,56,57)(H,58,59)
InChIKeyPFMXSDOPSLOODB-UHFFFAOYSA-N
XLogP6.06
TPSA188.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.77
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid (CID 155075256) is 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid is CC(=O)N1CCN(c2ncc(NC(=O)c3ccc(C4CCN(CC5CCN(c6ncc(NC(=O)c7ccccc7Cl)cc6C(=O)O)CC5)C4)cc3Cl)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is PFMXSDOPSLOODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Cl2N8O7/c1-25(53)50-14-16-52(17-15-50)38-34(42(58)59)20-30(22-46-38)48-40(55)32-7-6-27(18-36(32)44)28-10-11-49(24-28)23-26-8-12-51(13-9-26)37-33(41(56)57)19-29(21-45-37)47-39(54)31-4-2-3-5-35(31)43/h2-7,18-22,26,28H,8-17,23-24H2,1H3,(H,47,54)(H,48,55)(H,56,57)(H,58,59).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid?
2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 843.77 g/mol, XLogP of 6.06, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-5-[[4-[1-[[1-[3-carboxy-5-[(2-chlorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2-chlorobenzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155075256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).