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

C44H38N10O2S3 — CID 91206822

IUPACN-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
SMILESO=C(Nc1cccnc1)c1ccc2c(C3CCN(Cc4csc(-c5cccc6ccc(C(=O)Nc7nccs7)nc56)n4)C3)ccc(-c3nc(CN4CCCC4)cs3)c2n1
InChIInChI=1S/C44H38N10O2S3/c55-40(47-29-6-4-15-45-21-29)37-13-11-33-32(9-10-35(39(33)51-37)43-48-30(25-59-43)23-53-17-1-2-18-53)28-14-19-54(22-28)24-31-26-58-42(49-31)34-7-3-5-27-8-12-36(50-38(27)34)41(56)52-44-46-16-20-57-44/h3-13,15-16,20-21,25-26,28H,1-2,14,17-19,22-24H2,(H,47,55)(H,46,52,56)
InChIKeyYPBIRZFTMRWSPW-UHFFFAOYSA-N
MW835.06 g/mol
LogP8.97
Rot. Bonds11

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

N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide (PubChem CID 91206822) has the molecular formula C44H38N10O2S3 and a molecular weight of 835.06 g/mol. Its IUPAC name is N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
PubChem CID91206822
Molecular FormulaC44H38N10O2S3
Molecular Weight835.06 g/mol
Exact Mass834.23
IUPAC NameN-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
SMILESO=C(Nc1cccnc1)c1ccc2c(C3CCN(Cc4csc(-c5cccc6ccc(C(=O)Nc7nccs7)nc56)n4)C3)ccc(-c3nc(CN4CCCC4)cs3)c2n1
InChIInChI=1S/C44H38N10O2S3/c55-40(47-29-6-4-15-45-21-29)37-13-11-33-32(9-10-35(39(33)51-37)43-48-30(25-59-43)23-53-17-1-2-18-53)28-14-19-54(22-28)24-31-26-58-42(49-31)34-7-3-5-27-8-12-36(50-38(27)34)41(56)52-44-46-16-20-57-44/h3-13,15-16,20-21,25-26,28H,1-2,14,17-19,22-24H2,(H,47,55)(H,46,52,56)
InChIKeyYPBIRZFTMRWSPW-UHFFFAOYSA-N
XLogP8.97
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]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-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The IUPAC name of N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide (CID 91206822) is N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The canonical SMILES for N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide is O=C(Nc1cccnc1)c1ccc2c(C3CCN(Cc4csc(-c5cccc6ccc(C(=O)Nc7nccs7)nc56)n4)C3)ccc(-c3nc(CN4CCCC4)cs3)c2n1.
What is the InChIKey of N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The InChIKey is YPBIRZFTMRWSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N10O2S3/c55-40(47-29-6-4-15-45-21-29)37-13-11-33-32(9-10-35(39(33)51-37)43-48-30(25-59-43)23-53-17-1-2-18-53)28-14-19-54(22-28)24-31-26-58-42(49-31)34-7-3-5-27-8-12-36(50-38(27)34)41(56)52-44-46-16-20-57-44/h3-13,15-16,20-21,25-26,28H,1-2,14,17-19,22-24H2,(H,47,55)(H,46,52,56).
What are the key properties of N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide has a molecular weight of 835.06 g/mol, XLogP of 8.97, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-8-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-5-[1-[[2-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide is sourced from PubChem (CID 91206822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).