8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide

C45H36N8O3S2 — CID 90764309

IUPAC8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2cccc(-c3ccc4c(c3)OCCN4Cc3ccc(-c4cccc(N5CCCC5)c4)c4nc(C(=O)Nc5nccs5)ccc34)c2n1
InChIInChI=1S/C45H36N8O3S2/c54-42(50-44-46-17-23-57-44)36-14-10-28-5-4-8-33(40(28)48-36)30-11-16-38-39(26-30)56-22-21-53(38)27-31-9-12-34(29-6-3-7-32(25-29)52-19-1-2-20-52)41-35(31)13-15-37(49-41)43(55)51-45-47-18-24-58-45/h3-18,23-26H,1-2,19-22,27H2,(H,46,50,54)(H,47,51,55)
InChIKeyUDHDKCWGFKLFOL-UHFFFAOYSA-N
MW800.97 g/mol
LogP9.53
Rot. Bonds9

About 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide

8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide (PubChem CID 90764309) has the molecular formula C45H36N8O3S2 and a molecular weight of 800.97 g/mol. Its IUPAC name is 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide
PubChem CID90764309
Molecular FormulaC45H36N8O3S2
Molecular Weight800.97 g/mol
Exact Mass800.24
IUPAC Name8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2cccc(-c3ccc4c(c3)OCCN4Cc3ccc(-c4cccc(N5CCCC5)c4)c4nc(C(=O)Nc5nccs5)ccc34)c2n1
InChIInChI=1S/C45H36N8O3S2/c54-42(50-44-46-17-23-57-44)36-14-10-28-5-4-8-33(40(28)48-36)30-11-16-38-39(26-30)56-22-21-53(38)27-31-9-12-34(29-6-3-7-32(25-29)52-19-1-2-20-52)41-35(31)13-15-37(49-41)43(55)51-45-47-18-24-58-45/h3-18,23-26H,1-2,19-22,27H2,(H,46,50,54)(H,47,51,55)
InChIKeyUDHDKCWGFKLFOL-UHFFFAOYSA-N
XLogP9.53
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide with MolForge

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Related Compounds

N-[6-[3-(1,1-difluoroethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;2-[3-(1,1-difluoroethyl)phenyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]quinoline-8-carboxamide;2-[3-(1-fluoroethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]quinoline-8-carboxamide;7-[3-(1-fluoroethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]naphthalene-1-carboxamide;2-[2-(1-fluoroethyl)-4-pyridinyl]-N-(1,3-thiazol-2-yl)quinoline-8-carboxamide
CID 159499663
8-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide
CID 46908417
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 59447471
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 59447611
N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 87235906
N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]aniline
CID 87235907
2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88858106
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 88858124
N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88859686
N-(1,3-benzothiazol-2-yl)-2-[4-(hydroperoxymethyl)-5-[3-[[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazol-6-yl]oxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88859698
ethane;8-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide;8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide
CID 144049446
3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide
CID 146521498

Frequently Asked Questions

What is the IUPAC name of 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide (CID 90764309) is 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide is O=C(Nc1nccs1)c1ccc2cccc(-c3ccc4c(c3)OCCN4Cc3ccc(-c4cccc(N5CCCC5)c4)c4nc(C(=O)Nc5nccs5)ccc34)c2n1.
What is the InChIKey of 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide?
The InChIKey is UDHDKCWGFKLFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N8O3S2/c54-42(50-44-46-17-23-57-44)36-14-10-28-5-4-8-33(40(28)48-36)30-11-16-38-39(26-30)56-22-21-53(38)27-31-9-12-34(29-6-3-7-32(25-29)52-19-1-2-20-52)41-35(31)13-15-37(49-41)43(55)51-45-47-18-24-58-45/h3-18,23-26H,1-2,19-22,27H2,(H,46,50,54)(H,47,51,55).
What are the key properties of 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide?
8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide has a molecular weight of 800.97 g/mol, XLogP of 9.53, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-pyrrolidin-1-ylphenyl)-N-(1,3-thiazol-2-yl)-5-[[7-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 90764309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).