(3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate

C12H20N2O — CID 143129912

IUPAC(3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate
SMILESC[C@@H]1Nc2ccccc2[C@@H]2NCC[C@H]12.O.[H][H]
InChIInChI=1S/C12H16N2.H2O.H2/c1-8-9-6-7-13-12(9)10-4-2-3-5-11(10)14-8;;/h2-5,8-9,12-14H,6-7H2,1H3;1H2;1H/t8-,9+,12+;;/m0../s1
InChIKeyCTAOKAVCEOQKDK-OVPMVTQVSA-N
MW208.31 g/mol
LogP1.57
Rot. Bonds

About (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate

(3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate (PubChem CID 143129912) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate
PubChem CID143129912
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name(3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate
SMILESC[C@@H]1Nc2ccccc2[C@@H]2NCC[C@H]12.O.[H][H]
InChIInChI=1S/C12H16N2.H2O.H2/c1-8-9-6-7-13-12(9)10-4-2-3-5-11(10)14-8;;/h2-5,8-9,12-14H,6-7H2,1H3;1H2;1H/t8-,9+,12+;;/m0../s1
InChIKeyCTAOKAVCEOQKDK-OVPMVTQVSA-N
XLogP1.57
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate?
The IUPAC name of (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate (CID 143129912) is (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate.
What is the SMILES notation for (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate?
The canonical SMILES for (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate is C[C@@H]1Nc2ccccc2[C@@H]2NCC[C@H]12.O.[H][H].
What is the InChIKey of (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate?
The InChIKey is CTAOKAVCEOQKDK-OVPMVTQVSA-N. The full InChI is InChI=1S/C12H16N2.H2O.H2/c1-8-9-6-7-13-12(9)10-4-2-3-5-11(10)14-8;;/h2-5,8-9,12-14H,6-7H2,1H3;1H2;1H/t8-,9+,12+;;/m0../s1.
What are the key properties of (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate?
(3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate has a molecular weight of 208.31 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline;molecular hydrogen;hydrate is sourced from PubChem (CID 143129912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).