1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one

C23H30N4OS — CID 88660348

IUPAC1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCCN1CC(CN2CCC(=O)N(C)C2=S)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C23H30N4OS/c1-3-8-26-13-15(14-27-9-7-21(28)25(2)23(27)29)10-18-17-5-4-6-19-22(17)16(12-24-19)11-20(18)26/h4-6,12,15,18,20,24H,3,7-11,13-14H2,1-2H3/t15?,18-,20-/m1/s1
InChIKeyVZZAVGIHQITBBH-RMNMTYGKSA-N
MW410.59 g/mol
LogP3.36
Rot. Bonds4

About 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one

1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 88660348) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID88660348
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCCN1CC(CN2CCC(=O)N(C)C2=S)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C23H30N4OS/c1-3-8-26-13-15(14-27-9-7-21(28)25(2)23(27)29)10-18-17-5-4-6-19-22(17)16(12-24-19)11-20(18)26/h4-6,12,15,18,20,24H,3,7-11,13-14H2,1-2H3/t15?,18-,20-/m1/s1
InChIKeyVZZAVGIHQITBBH-RMNMTYGKSA-N
XLogP3.36
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one (CID 88660348) is 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one is CCCN1CC(CN2CCC(=O)N(C)C2=S)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is VZZAVGIHQITBBH-RMNMTYGKSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-3-8-26-13-15(14-27-9-7-21(28)25(2)23(27)29)10-18-17-5-4-6-19-22(17)16(12-24-19)11-20(18)26/h4-6,12,15,18,20,24H,3,7-11,13-14H2,1-2H3/t15?,18-,20-/m1/s1.
What are the key properties of 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one?
1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 410.59 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 88660348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).