tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H29N5O2 — CID 58546905

IUPACtert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C26H29N5O2/c1-26(2,3)33-25(32)30-14-10-19(11-15-30)23-24(28-13-12-27-23)20-16-31(17-20)22-9-8-18-6-4-5-7-21(18)29-22/h4-10,12-13,20H,11,14-17H2,1-3H3
InChIKeyOFMBXJHGHMFZEC-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58546905) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58546905
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Nametert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C26H29N5O2/c1-26(2,3)33-25(32)30-14-10-19(11-15-30)23-24(28-13-12-27-23)20-16-31(17-20)22-9-8-18-6-4-5-7-21(18)29-22/h4-10,12-13,20H,11,14-17H2,1-3H3
InChIKeyOFMBXJHGHMFZEC-UHFFFAOYSA-N
XLogP4.65
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58546905) is tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OFMBXJHGHMFZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-26(2,3)33-25(32)30-14-10-19(11-15-30)23-24(28-13-12-27-23)20-16-31(17-20)22-9-8-18-6-4-5-7-21(18)29-22/h4-10,12-13,20H,11,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58546905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).