[(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium

C25H40N5O+ — CID 54057581

IUPAC[(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium
SMILESCCN(CC)C(=O)N[C@H]1CC2c3cccc4[nH]c([N+](C)(CC)CC)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C25H39N5O/c1-7-29(8-2)25(31)26-17-14-19-18-12-11-13-21-23(18)20(15-22(19)28(5)16-17)24(27-21)30(6,9-3)10-4/h11-13,17,19,22,27H,7-10,14-16H2,1-6H3/p+1/t17-,19?,22+/m0/s1
InChIKeyLXIQVHHVTGPGLZ-JJKBQAIRSA-O
MW426.63 g/mol
LogP3.91
Rot. Bonds6

About [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium

[(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium (PubChem CID 54057581) has the molecular formula C25H40N5O+ and a molecular weight of 426.63 g/mol. Its IUPAC name is [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium.

Molecular Properties

Compound Name[(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium
PubChem CID54057581
Molecular FormulaC25H40N5O+
Molecular Weight426.63 g/mol
Exact Mass426.32
IUPAC Name[(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium
SMILESCCN(CC)C(=O)N[C@H]1CC2c3cccc4[nH]c([N+](C)(CC)CC)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C25H39N5O/c1-7-29(8-2)25(31)26-17-14-19-18-12-11-13-21-23(18)20(15-22(19)28(5)16-17)24(27-21)30(6,9-3)10-4/h11-13,17,19,22,27H,7-10,14-16H2,1-6H3/p+1/t17-,19?,22+/m0/s1
InChIKeyLXIQVHHVTGPGLZ-JJKBQAIRSA-O
XLogP3.91
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium?
The IUPAC name of [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium (CID 54057581) is [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium.
What is the SMILES notation for [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium?
The canonical SMILES for [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium is CCN(CC)C(=O)N[C@H]1CC2c3cccc4[nH]c([N+](C)(CC)CC)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium?
The InChIKey is LXIQVHHVTGPGLZ-JJKBQAIRSA-O. The full InChI is InChI=1S/C25H39N5O/c1-7-29(8-2)25(31)26-17-14-19-18-12-11-13-21-23(18)20(15-22(19)28(5)16-17)24(27-21)30(6,9-3)10-4/h11-13,17,19,22,27H,7-10,14-16H2,1-6H3/p+1/t17-,19?,22+/m0/s1.
What are the key properties of [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium?
[(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium has a molecular weight of 426.63 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium is sourced from PubChem (CID 54057581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).