(3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C25H30N6 — CID 123511082

IUPAC(3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCC(C)(C)c1cccc2ccc(-c3nnc4ccc(CCN5CC[C@H](N)C5)cn34)nc12
InChIInChI=1S/C25H30N6/c1-25(2,3)20-6-4-5-18-8-9-21(27-23(18)20)24-29-28-22-10-7-17(15-31(22)24)11-13-30-14-12-19(26)16-30/h4-10,15,19H,11-14,16,26H2,1-3H3/t19-/m0/s1
InChIKeyKKDGLOAOYFGJJJ-IBGZPJMESA-N
MW414.56 g/mol
LogP3.82
Rot. Bonds4

About (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

(3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 123511082) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID123511082
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name(3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCC(C)(C)c1cccc2ccc(-c3nnc4ccc(CCN5CC[C@H](N)C5)cn34)nc12
InChIInChI=1S/C25H30N6/c1-25(2,3)20-6-4-5-18-8-9-21(27-23(18)20)24-29-28-22-10-7-17(15-31(22)24)11-13-30-14-12-19(26)16-30/h4-10,15,19H,11-14,16,26H2,1-3H3/t19-/m0/s1
InChIKeyKKDGLOAOYFGJJJ-IBGZPJMESA-N
XLogP3.82
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 123511082) is (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is CC(C)(C)c1cccc2ccc(-c3nnc4ccc(CCN5CC[C@H](N)C5)cn34)nc12.
What is the InChIKey of (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is KKDGLOAOYFGJJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N6/c1-25(2,3)20-6-4-5-18-8-9-21(27-23(18)20)24-29-28-22-10-7-17(15-31(22)24)11-13-30-14-12-19(26)16-30/h4-10,15,19H,11-14,16,26H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
(3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 414.56 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[3-(8-tert-butylquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 123511082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).