(1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H33N3O2 — CID 163304661

IUPAC(1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(c3cc(C)c4cccc(OC)c4n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C25H33N3O2/c1-4-7-20-17-13-18(21-9-6-11-24(29)28(20)21)15-27(14-17)23-12-16(2)19-8-5-10-22(30-3)25(19)26-23/h5,8,10,12,17-18,20-21H,4,6-7,9,11,13-15H2,1-3H3/t17-,18+,20-,21-/m0/s1
InChIKeyFLPFBRWIKKYJEP-YHELAOLJSA-N
MW407.56 g/mol
LogP4.56
Rot. Bonds4

About (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163304661) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163304661
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(c3cc(C)c4cccc(OC)c4n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C25H33N3O2/c1-4-7-20-17-13-18(21-9-6-11-24(29)28(20)21)15-27(14-17)23-12-16(2)19-8-5-10-22(30-3)25(19)26-23/h5,8,10,12,17-18,20-21H,4,6-7,9,11,13-15H2,1-3H3/t17-,18+,20-,21-/m0/s1
InChIKeyFLPFBRWIKKYJEP-YHELAOLJSA-N
XLogP4.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163304661) is (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(c3cc(C)c4cccc(OC)c4n3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is FLPFBRWIKKYJEP-YHELAOLJSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-4-7-20-17-13-18(21-9-6-11-24(29)28(20)21)15-27(14-17)23-12-16(2)19-8-5-10-22(30-3)25(19)26-23/h5,8,10,12,17-18,20-21H,4,6-7,9,11,13-15H2,1-3H3/t17-,18+,20-,21-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 407.56 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-(8-methoxy-4-methylquinolin-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163304661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).