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

C32H45N7O3S — CID 58107326

IUPAC3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(CC(c1csc(N2CCC(O)CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1
InChIInChI=1S/C32H45N7O3S/c40-22-25-7-6-24-5-3-10-34-30(24)31(25)38-15-4-14-37(19-20-38)28(21-29(42)33-11-18-36-12-1-2-13-36)27-23-43-32(35-27)39-16-8-26(41)9-17-39/h3,5-7,10,23,26,28,40-41H,1-2,4,8-9,11-22H2,(H,33,42)
InChIKeyBGCKKZYJCDWZMQ-UHFFFAOYSA-N
MW607.83 g/mol
LogP3.00
Rot. Bonds10

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

3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 58107326) has the molecular formula C32H45N7O3S and a molecular weight of 607.83 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]-N-(2-pyrrolidin-1-ylethyl)propanamide.

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]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID58107326
Molecular FormulaC32H45N7O3S
Molecular Weight607.83 g/mol
Exact Mass607.33
IUPAC Name3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(CC(c1csc(N2CCC(O)CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1
InChIInChI=1S/C32H45N7O3S/c40-22-25-7-6-24-5-3-10-34-30(24)31(25)38-15-4-14-37(19-20-38)28(21-29(42)33-11-18-36-12-1-2-13-36)27-23-43-32(35-27)39-16-8-26(41)9-17-39/h3,5-7,10,23,26,28,40-41H,1-2,4,8-9,11-22H2,(H,33,42)
InChIKeyBGCKKZYJCDWZMQ-UHFFFAOYSA-N
XLogP3.00
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.83
LogP ≤ 53.00
H-Bond Donors ≤ 53
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]-N-(2-pyrrolidin-1-ylethyl)propanamide 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]-N-(2-pyrrolidin-1-ylethyl)propanamide?
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]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 58107326) is 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
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]-N-(2-pyrrolidin-1-ylethyl)propanamide?
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]-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(CC(c1csc(N2CCC(O)CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1.
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]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is BGCKKZYJCDWZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3S/c40-22-25-7-6-24-5-3-10-34-30(24)31(25)38-15-4-14-37(19-20-38)28(21-29(42)33-11-18-36-12-1-2-13-36)27-23-43-32(35-27)39-16-8-26(41)9-17-39/h3,5-7,10,23,26,28,40-41H,1-2,4,8-9,11-22H2,(H,33,42).
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]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 607.83 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 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]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 58107326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).