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

C30H42N6O2S — CID 58107312

IUPAC3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCC(C)c1nc(C(CC(=O)NCCN2CCCC2)N2CCCN(c3c(CO)ccc4cccnc34)CC2)cs1
InChIInChI=1S/C30H42N6O2S/c1-22(2)30-33-25(21-39-30)26(19-27(38)31-11-16-34-12-3-4-13-34)35-14-6-15-36(18-17-35)29-24(20-37)9-8-23-7-5-10-32-28(23)29/h5,7-10,21-22,26,37H,3-4,6,11-20H2,1-2H3,(H,31,38)
InChIKeyYELSWXCBQFYVFU-UHFFFAOYSA-N
MW550.77 g/mol
LogP4.16
Rot. Bonds10

About 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-propan-2-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-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 58107312) has the molecular formula C30H42N6O2S and a molecular weight of 550.77 g/mol. Its IUPAC name is 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-propan-2-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-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID58107312
Molecular FormulaC30H42N6O2S
Molecular Weight550.77 g/mol
Exact Mass550.31
IUPAC Name3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCC(C)c1nc(C(CC(=O)NCCN2CCCC2)N2CCCN(c3c(CO)ccc4cccnc34)CC2)cs1
InChIInChI=1S/C30H42N6O2S/c1-22(2)30-33-25(21-39-30)26(19-27(38)31-11-16-34-12-3-4-13-34)35-14-6-15-36(18-17-35)29-24(20-37)9-8-23-7-5-10-32-28(23)29/h5,7-10,21-22,26,37H,3-4,6,11-20H2,1-2H3,(H,31,38)
InChIKeyYELSWXCBQFYVFU-UHFFFAOYSA-N
XLogP4.16
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.77
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-propan-2-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-propan-2-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-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 58107312) is 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-propan-2-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-propan-2-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-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is CC(C)c1nc(C(CC(=O)NCCN2CCCC2)N2CCCN(c3c(CO)ccc4cccnc34)CC2)cs1.
What is the InChIKey of 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is YELSWXCBQFYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2S/c1-22(2)30-33-25(21-39-30)26(19-27(38)31-11-16-34-12-3-4-13-34)35-14-6-15-36(18-17-35)29-24(20-37)9-8-23-7-5-10-32-28(23)29/h5,7-10,21-22,26,37H,3-4,6,11-20H2,1-2H3,(H,31,38).
What are the key properties of 3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-propan-2-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-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 550.77 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 58107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).