tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate

C26H32N6O2 — CID 58547198

IUPACtert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C26H32N6O2/c1-26(2,3)34-25(33)29-20-8-6-14-31(17-20)24-23(27-12-13-28-24)19-15-32(16-19)22-11-10-18-7-4-5-9-21(18)30-22/h4-5,7,9-13,19-20H,6,8,14-17H2,1-3H3,(H,29,33)/t20-/m0/s1
InChIKeyFRQWODXXIZJSGR-FQEVSTJZSA-N
MW460.58 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 58547198) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate
PubChem CID58547198
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Nametert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C26H32N6O2/c1-26(2,3)34-25(33)29-20-8-6-14-31(17-20)24-23(27-12-13-28-24)19-15-32(16-19)22-11-10-18-7-4-5-9-21(18)30-22/h4-5,7,9-13,19-20H,6,8,14-17H2,1-3H3,(H,29,33)/t20-/m0/s1
InChIKeyFRQWODXXIZJSGR-FQEVSTJZSA-N
XLogP4.12
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate (CID 58547198) is tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is FRQWODXXIZJSGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-26(2,3)34-25(33)29-20-8-6-14-31(17-20)24-23(27-12-13-28-24)19-15-32(16-19)22-11-10-18-7-4-5-9-21(18)30-22/h4-5,7,9-13,19-20H,6,8,14-17H2,1-3H3,(H,29,33)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 460.58 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58547198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).