3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C31H43N7O3S — CID 58107339

IUPAC3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CC(c2csc(N3CCC(O)CC3)n2)N2CCCN(c3c(CO)ccc4cccnc34)CC2)CC1
InChIInChI=1S/C31H43N7O3S/c1-34-14-16-36(17-15-34)28(41)20-27(26-22-42-31(33-26)38-12-7-25(40)8-13-38)35-10-3-11-37(19-18-35)30-24(21-39)6-5-23-4-2-9-32-29(23)30/h2,4-6,9,22,25,27,39-40H,3,7-8,10-21H2,1H3
InChIKeyUIVWAGLADDNJSL-UHFFFAOYSA-N
MW593.80 g/mol
LogP2.56
Rot. Bonds7

About 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 58107339) has the molecular formula C31H43N7O3S and a molecular weight of 593.80 g/mol. Its IUPAC name is 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID58107339
Molecular FormulaC31H43N7O3S
Molecular Weight593.80 g/mol
Exact Mass593.31
IUPAC Name3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CC(c2csc(N3CCC(O)CC3)n2)N2CCCN(c3c(CO)ccc4cccnc34)CC2)CC1
InChIInChI=1S/C31H43N7O3S/c1-34-14-16-36(17-15-34)28(41)20-27(26-22-42-31(33-26)38-12-7-25(40)8-13-38)35-10-3-11-37(19-18-35)30-24(21-39)6-5-23-4-2-9-32-29(23)30/h2,4-6,9,22,25,27,39-40H,3,7-8,10-21H2,1H3
InChIKeyUIVWAGLADDNJSL-UHFFFAOYSA-N
XLogP2.56
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.80
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 58107339) is 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CC(c2csc(N3CCC(O)CC3)n2)N2CCCN(c3c(CO)ccc4cccnc34)CC2)CC1.
What is the InChIKey of 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is UIVWAGLADDNJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O3S/c1-34-14-16-36(17-15-34)28(41)20-27(26-22-42-31(33-26)38-12-7-25(40)8-13-38)35-10-3-11-37(19-18-35)30-24(21-39)6-5-23-4-2-9-32-29(23)30/h2,4-6,9,22,25,27,39-40H,3,7-8,10-21H2,1H3.
What are the key properties of 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 593.80 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 58107339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).