2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide

C25H30N6O — CID 70485321

IUPAC2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide
SMILESCN1C[C@H](C(C(N)=O)c2ccc(N3CCCC3)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C25H30N6O/c1-30-14-16(11-18-17-5-4-6-19-23(17)15(13-27-19)12-21(18)30)24(25(26)32)20-7-8-22(29-28-20)31-9-2-3-10-31/h4-8,13,16,18,21,24,27H,2-3,9-12,14H2,1H3,(H2,26,32)/t16-,18-,21-,24?/m1/s1
InChIKeyDPXRHPVKCDCBQJ-AGWXMFLSSA-N
MW430.56 g/mol
LogP2.79
Rot. Bonds4

About 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide

2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide (PubChem CID 70485321) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide
PubChem CID70485321
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide
SMILESCN1C[C@H](C(C(N)=O)c2ccc(N3CCCC3)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C25H30N6O/c1-30-14-16(11-18-17-5-4-6-19-23(17)15(13-27-19)12-21(18)30)24(25(26)32)20-7-8-22(29-28-20)31-9-2-3-10-31/h4-8,13,16,18,21,24,27H,2-3,9-12,14H2,1H3,(H2,26,32)/t16-,18-,21-,24?/m1/s1
InChIKeyDPXRHPVKCDCBQJ-AGWXMFLSSA-N
XLogP2.79
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide?
The IUPAC name of 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide (CID 70485321) is 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide.
What is the SMILES notation for 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide?
The canonical SMILES for 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide is CN1C[C@H](C(C(N)=O)c2ccc(N3CCCC3)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide?
The InChIKey is DPXRHPVKCDCBQJ-AGWXMFLSSA-N. The full InChI is InChI=1S/C25H30N6O/c1-30-14-16(11-18-17-5-4-6-19-23(17)15(13-27-19)12-21(18)30)24(25(26)32)20-7-8-22(29-28-20)31-9-2-3-10-31/h4-8,13,16,18,21,24,27H,2-3,9-12,14H2,1H3,(H2,26,32)/t16-,18-,21-,24?/m1/s1.
What are the key properties of 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide?
2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide has a molecular weight of 430.56 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide is sourced from PubChem (CID 70485321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).