3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide

C30H38N6O3S — CID 58107345

IUPAC3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
SMILESO=C(CC(c1csc(C2CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1=O
InChIInChI=1S/C30H38N6O3S/c37-19-23-9-6-21-4-1-10-32-28(21)29(23)36-14-3-13-34(16-17-36)25(24-20-40-30(33-24)22-7-8-22)18-26(38)31-11-15-35-12-2-5-27(35)39/h1,4,6,9-10,20,22,25,37H,2-3,5,7-8,11-19H2,(H,31,38)
InChIKeyTYTQXVMKHOHUFH-UHFFFAOYSA-N
MW562.74 g/mol
LogP3.44
Rot. Bonds10

About 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide

3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide (PubChem CID 58107345) has the molecular formula C30H38N6O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
PubChem CID58107345
Molecular FormulaC30H38N6O3S
Molecular Weight562.74 g/mol
Exact Mass562.27
IUPAC Name3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
SMILESO=C(CC(c1csc(C2CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1=O
InChIInChI=1S/C30H38N6O3S/c37-19-23-9-6-21-4-1-10-32-28(21)29(23)36-14-3-13-34(16-17-36)25(24-20-40-30(33-24)22-7-8-22)18-26(38)31-11-15-35-12-2-5-27(35)39/h1,4,6,9-10,20,22,25,37H,2-3,5,7-8,11-19H2,(H,31,38)
InChIKeyTYTQXVMKHOHUFH-UHFFFAOYSA-N
XLogP3.44
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The IUPAC name of 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide (CID 58107345) is 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide is O=C(CC(c1csc(C2CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1=O.
What is the InChIKey of 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The InChIKey is TYTQXVMKHOHUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S/c37-19-23-9-6-21-4-1-10-32-28(21)29(23)36-14-3-13-34(16-17-36)25(24-20-40-30(33-24)22-7-8-22)18-26(38)31-11-15-35-12-2-5-27(35)39/h1,4,6,9-10,20,22,25,37H,2-3,5,7-8,11-19H2,(H,31,38).
What are the key properties of 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide has a molecular weight of 562.74 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 58107345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).