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

C30H40N6O2S — CID 58107327

IUPAC3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(CC(c1csc(C2CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1
InChIInChI=1S/C30H40N6O2S/c37-20-24-9-6-22-5-3-10-32-28(22)29(24)36-15-4-14-35(17-18-36)26(25-21-39-30(33-25)23-7-8-23)19-27(38)31-11-16-34-12-1-2-13-34/h3,5-6,9-10,21,23,26,37H,1-2,4,7-8,11-20H2,(H,31,38)
InChIKeyKDCKVEITGPTMFF-UHFFFAOYSA-N
MW548.76 g/mol
LogP3.92
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-pyrrolidin-1-ylethyl)propanamide

3-(2-cyclopropyl-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 58107327) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)propanamide
PubChem CID58107327
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC Name3-(2-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(CC(c1csc(C2CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1
InChIInChI=1S/C30H40N6O2S/c37-20-24-9-6-22-5-3-10-32-28(22)29(24)36-15-4-14-35(17-18-36)26(25-21-39-30(33-25)23-7-8-23)19-27(38)31-11-16-34-12-1-2-13-34/h3,5-6,9-10,21,23,26,37H,1-2,4,7-8,11-20H2,(H,31,38)
InChIKeyKDCKVEITGPTMFF-UHFFFAOYSA-N
XLogP3.92
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 53.92
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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)propanamide (CID 58107327) is 3-(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1,3-thiazol-4-yl)-3-[4-[7-(hydroxymethyl)quinolin-8-yl]-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(CC(c1csc(C2CC2)n1)N1CCCN(c2c(CO)ccc3cccnc23)CC1)NCCN1CCCC1.
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-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is KDCKVEITGPTMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2S/c37-20-24-9-6-22-5-3-10-32-28(22)29(24)36-15-4-14-35(17-18-36)26(25-21-39-30(33-25)23-7-8-23)19-27(38)31-11-16-34-12-1-2-13-34/h3,5-6,9-10,21,23,26,37H,1-2,4,7-8,11-20H2,(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-pyrrolidin-1-ylethyl)propanamide?
3-(2-cyclopropyl-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 548.76 g/mol, XLogP of 3.92, 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-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 58107327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).