5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol

C34H46N4O5S — CID 142214731

IUPAC5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol
SMILESCCC(C)(Cc1c[nH]c2c(OCC3=NCCS3)cccc12)NCC(O)COc1cccc2c1C1(CCCC1)CC(=O)N2.CO
InChIInChI=1S/C33H42N4O4S.CH4O/c1-3-32(2,16-22-18-35-31-24(22)8-6-11-27(31)41-21-29-34-14-15-42-29)36-19-23(38)20-40-26-10-7-9-25-30(26)33(12-4-5-13-33)17-28(39)37-25;1-2/h6-11,18,23,35-36,38H,3-5,12-17,19-21H2,1-2H3,(H,37,39);2H,1H3
InChIKeyKGFZURWALNMVSM-UHFFFAOYSA-N
MW622.83 g/mol
LogP5.20
Rot. Bonds12

About 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol

5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol (PubChem CID 142214731) has the molecular formula C34H46N4O5S and a molecular weight of 622.83 g/mol. Its IUPAC name is 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol.

Molecular Properties

Compound Name5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol
PubChem CID142214731
Molecular FormulaC34H46N4O5S
Molecular Weight622.83 g/mol
Exact Mass622.32
IUPAC Name5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol
SMILESCCC(C)(Cc1c[nH]c2c(OCC3=NCCS3)cccc12)NCC(O)COc1cccc2c1C1(CCCC1)CC(=O)N2.CO
InChIInChI=1S/C33H42N4O4S.CH4O/c1-3-32(2,16-22-18-35-31-24(22)8-6-11-27(31)41-21-29-34-14-15-42-29)36-19-23(38)20-40-26-10-7-9-25-30(26)33(12-4-5-13-33)17-28(39)37-25;1-2/h6-11,18,23,35-36,38H,3-5,12-17,19-21H2,1-2H3,(H,37,39);2H,1H3
InChIKeyKGFZURWALNMVSM-UHFFFAOYSA-N
XLogP5.20
TPSA128.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol?
The IUPAC name of 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol (CID 142214731) is 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol.
What is the SMILES notation for 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol?
The canonical SMILES for 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol is CCC(C)(Cc1c[nH]c2c(OCC3=NCCS3)cccc12)NCC(O)COc1cccc2c1C1(CCCC1)CC(=O)N2.CO.
What is the InChIKey of 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol?
The InChIKey is KGFZURWALNMVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4S.CH4O/c1-3-32(2,16-22-18-35-31-24(22)8-6-11-27(31)41-21-29-34-14-15-42-29)36-19-23(38)20-40-26-10-7-9-25-30(26)33(12-4-5-13-33)17-28(39)37-25;1-2/h6-11,18,23,35-36,38H,3-5,12-17,19-21H2,1-2H3,(H,37,39);2H,1H3.
What are the key properties of 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol?
5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol has a molecular weight of 622.83 g/mol, XLogP of 5.20, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-[7-(4,5-dihydro-1,3-thiazol-2-ylmethoxy)-1H-indol-3-yl]-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]spiro[1,3-dihydroquinoline-4,1'-cyclopentane]-2-one;methanol is sourced from PubChem (CID 142214731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).