N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide

C48H42N10O2S — CID 90836436

IUPACN-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
SMILESO=C(Nc1cccnc1)c1cc(C2CCN(Cc3ccc(-c4cccc5ccc(C(=O)Nc6nccs6)nc45)cn3)C2)c2cccc(-c3ccc(CN4CCCC4)nc3)c2n1
InChIInChI=1S/C48H42N10O2S/c59-46(56-48-50-19-23-61-48)42-16-13-31-6-3-8-38(44(31)54-42)32-11-15-37(52-25-32)30-58-22-17-34(28-58)41-24-43(47(60)53-35-7-5-18-49-27-35)55-45-39(9-4-10-40(41)45)33-12-14-36(51-26-33)29-57-20-1-2-21-57/h3-16,18-19,23-27,34H,1-2,17,20-22,28-30H2,(H,53,60)(H,50,56,59)
InChIKeyXILQJDQDMOLWSP-UHFFFAOYSA-N
MW823.00 g/mol
LogP8.85
Rot. Bonds11

About N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide

N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide (PubChem CID 90836436) has the molecular formula C48H42N10O2S and a molecular weight of 823.00 g/mol. Its IUPAC name is N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
PubChem CID90836436
Molecular FormulaC48H42N10O2S
Molecular Weight823.00 g/mol
Exact Mass822.32
IUPAC NameN-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
SMILESO=C(Nc1cccnc1)c1cc(C2CCN(Cc3ccc(-c4cccc5ccc(C(=O)Nc6nccs6)nc45)cn3)C2)c2cccc(-c3ccc(CN4CCCC4)nc3)c2n1
InChIInChI=1S/C48H42N10O2S/c59-46(56-48-50-19-23-61-48)42-16-13-31-6-3-8-38(44(31)54-42)32-11-15-37(52-25-32)30-58-22-17-34(28-58)41-24-43(47(60)53-35-7-5-18-49-27-35)55-45-39(9-4-10-40(41)45)33-12-14-36(51-26-33)29-57-20-1-2-21-57/h3-16,18-19,23-27,34H,1-2,17,20-22,28-30H2,(H,53,60)(H,50,56,59)
InChIKeyXILQJDQDMOLWSP-UHFFFAOYSA-N
XLogP8.85
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The IUPAC name of N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide (CID 90836436) is N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The canonical SMILES for N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide is O=C(Nc1cccnc1)c1cc(C2CCN(Cc3ccc(-c4cccc5ccc(C(=O)Nc6nccs6)nc45)cn3)C2)c2cccc(-c3ccc(CN4CCCC4)nc3)c2n1.
What is the InChIKey of N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The InChIKey is XILQJDQDMOLWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N10O2S/c59-46(56-48-50-19-23-61-48)42-16-13-31-6-3-8-38(44(31)54-42)32-11-15-37(52-25-32)30-58-22-17-34(28-58)41-24-43(47(60)53-35-7-5-18-49-27-35)55-45-39(9-4-10-40(41)45)33-12-14-36(51-26-33)29-57-20-1-2-21-57/h3-16,18-19,23-27,34H,1-2,17,20-22,28-30H2,(H,53,60)(H,50,56,59).
What are the key properties of N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide has a molecular weight of 823.00 g/mol, XLogP of 8.85, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-8-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-4-[1-[[5-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide is sourced from PubChem (CID 90836436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).