3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C33H47N7O3S — CID 58107304

IUPAC3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCC1(O)CCN(c2nc(C(CC(=O)NCCN3CCCC3)N3CCCN(c4c(CO)ccc5cccnc45)CC3)cs2)CC1
InChIInChI=1S/C33H47N7O3S/c1-33(43)9-17-40(18-10-33)32-36-27(24-44-32)28(22-29(42)34-12-19-37-13-2-3-14-37)38-15-5-16-39(21-20-38)31-26(23-41)8-7-25-6-4-11-35-30(25)31/h4,6-8,11,24,28,41,43H,2-3,5,9-10,12-23H2,1H3,(H,34,42)
InChIKeyKBCSGKHBXSKGOX-UHFFFAOYSA-N
MW621.85 g/mol
LogP3.39
Rot. Bonds10

About 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 58107304) has the molecular formula C33H47N7O3S and a molecular weight of 621.85 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID58107304
Molecular FormulaC33H47N7O3S
Molecular Weight621.85 g/mol
Exact Mass621.35
IUPAC Name3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCC1(O)CCN(c2nc(C(CC(=O)NCCN3CCCC3)N3CCCN(c4c(CO)ccc5cccnc45)CC3)cs2)CC1
InChIInChI=1S/C33H47N7O3S/c1-33(43)9-17-40(18-10-33)32-36-27(24-44-32)28(22-29(42)34-12-19-37-13-2-3-14-37)38-15-5-16-39(21-20-38)31-26(23-41)8-7-25-6-4-11-35-30(25)31/h4,6-8,11,24,28,41,43H,2-3,5,9-10,12-23H2,1H3,(H,34,42)
InChIKeyKBCSGKHBXSKGOX-UHFFFAOYSA-N
XLogP3.39
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.85
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 58107304) is 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is CC1(O)CCN(c2nc(C(CC(=O)NCCN3CCCC3)N3CCCN(c4c(CO)ccc5cccnc45)CC3)cs2)CC1.
What is the InChIKey of 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is KBCSGKHBXSKGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3S/c1-33(43)9-17-40(18-10-33)32-36-27(24-44-32)28(22-29(42)34-12-19-37-13-2-3-14-37)38-15-5-16-39(21-20-38)31-26(23-41)8-7-25-6-4-11-35-30(25)31/h4,6-8,11,24,28,41,43H,2-3,5,9-10,12-23H2,1H3,(H,34,42).
What are the key properties of 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 621.85 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 58107304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).