(5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]

C18H32N2 — CID 164681177

IUPAC(5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]
SMILESCC1CC2C[C@@]3(CCCCN3)CC3CCN(C)[C@@H](C1)C32
InChIInChI=1S/C18H32N2/c1-13-9-15-12-18(6-3-4-7-19-18)11-14-5-8-20(2)16(10-13)17(14)15/h13-17,19H,3-12H2,1-2H3/t13?,14?,15?,16-,17?,18+/m0/s1
InChIKeyRPBYURWPVLZTNT-KCJNXJCVSA-N
MW276.47 g/mol
LogP3.28
Rot. Bonds

About (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]

(5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine] (PubChem CID 164681177) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine].

Molecular Properties

Compound Name(5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]
PubChem CID164681177
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name(5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]
SMILESCC1CC2C[C@@]3(CCCCN3)CC3CCN(C)[C@@H](C1)C32
InChIInChI=1S/C18H32N2/c1-13-9-15-12-18(6-3-4-7-19-18)11-14-5-8-20(2)16(10-13)17(14)15/h13-17,19H,3-12H2,1-2H3/t13?,14?,15?,16-,17?,18+/m0/s1
InChIKeyRPBYURWPVLZTNT-KCJNXJCVSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]?
The IUPAC name of (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine] (CID 164681177) is (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine].
What is the SMILES notation for (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]?
The canonical SMILES for (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine] is CC1CC2C[C@@]3(CCCCN3)CC3CCN(C)[C@@H](C1)C32.
What is the InChIKey of (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]?
The InChIKey is RPBYURWPVLZTNT-KCJNXJCVSA-N. The full InChI is InChI=1S/C18H32N2/c1-13-9-15-12-18(6-3-4-7-19-18)11-14-5-8-20(2)16(10-13)17(14)15/h13-17,19H,3-12H2,1-2H3/t13?,14?,15?,16-,17?,18+/m0/s1.
What are the key properties of (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine]?
(5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine] has a molecular weight of 276.47 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9aS)-1,8-dimethylspiro[3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-5,2'-piperidine] is sourced from PubChem (CID 164681177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).