(3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine

C27H35N5O2 — CID 72943445

IUPAC(3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine
SMILESCO[C@H]1CN(c2nc3ccc(C)cc3cc2-c2nc(C3CC3)no2)CC[C@H]1NC1CCCCC1
InChIInChI=1S/C27H35N5O2/c1-17-8-11-22-19(14-17)15-21(27-30-25(31-34-27)18-9-10-18)26(29-22)32-13-12-23(24(16-32)33-2)28-20-6-4-3-5-7-20/h8,11,14-15,18,20,23-24,28H,3-7,9-10,12-13,16H2,1-2H3/t23-,24+/m1/s1
InChIKeyRDZRZHRSUGKPFT-RPWUZVMVSA-N
MW461.61 g/mol
LogP4.99
Rot. Bonds6

About (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine

(3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine (PubChem CID 72943445) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine
PubChem CID72943445
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name(3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine
SMILESCO[C@H]1CN(c2nc3ccc(C)cc3cc2-c2nc(C3CC3)no2)CC[C@H]1NC1CCCCC1
InChIInChI=1S/C27H35N5O2/c1-17-8-11-22-19(14-17)15-21(27-30-25(31-34-27)18-9-10-18)26(29-22)32-13-12-23(24(16-32)33-2)28-20-6-4-3-5-7-20/h8,11,14-15,18,20,23-24,28H,3-7,9-10,12-13,16H2,1-2H3/t23-,24+/m1/s1
InChIKeyRDZRZHRSUGKPFT-RPWUZVMVSA-N
XLogP4.99
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine?
The IUPAC name of (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine (CID 72943445) is (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine.
What is the SMILES notation for (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine?
The canonical SMILES for (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine is CO[C@H]1CN(c2nc3ccc(C)cc3cc2-c2nc(C3CC3)no2)CC[C@H]1NC1CCCCC1.
What is the InChIKey of (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine?
The InChIKey is RDZRZHRSUGKPFT-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-17-8-11-22-19(14-17)15-21(27-30-25(31-34-27)18-9-10-18)26(29-22)32-13-12-23(24(16-32)33-2)28-20-6-4-3-5-7-20/h8,11,14-15,18,20,23-24,28H,3-7,9-10,12-13,16H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine?
(3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine has a molecular weight of 461.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclohexyl-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-methylquinolin-2-yl]-3-methoxypiperidin-4-amine is sourced from PubChem (CID 72943445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).