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

C160H208N32O16 — CID 159034948

IUPAC3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea
SMILESCC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/8C20H26N4O2/c8*1-12(25)10-24(3)20(26)22-14-8-16-15-5-4-6-17-19(15)13(9-21-17)7-18(16)23(2)11-14/h8*4-6,9,14,16,18,21H,7-8,10-11H2,1-3H3,(H,22,26)/t8*14-,16+,18+/m00000000/s1
InChIKeyJVIQIHQLFDUVAX-SGIZNRIQSA-N
MW2835.63 g/mol
LogP16.89
Rot. Bonds24

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

3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea (PubChem CID 159034948) has the molecular formula C160H208N32O16 and a molecular weight of 2835.63 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea.

Molecular Properties

Compound Name3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea
PubChem CID159034948
Molecular FormulaC160H208N32O16
Molecular Weight2835.63 g/mol
Exact Mass2833.64
IUPAC Name3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea
SMILESCC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/8C20H26N4O2/c8*1-12(25)10-24(3)20(26)22-14-8-16-15-5-4-6-17-19(15)13(9-21-17)7-18(16)23(2)11-14/h8*4-6,9,14,16,18,21H,7-8,10-11H2,1-3H3,(H,22,26)/t8*14-,16+,18+/m00000000/s1
InChIKeyJVIQIHQLFDUVAX-SGIZNRIQSA-N
XLogP16.89
TPSA547.52 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002835.63
LogP ≤ 516.89
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea?
The IUPAC name of 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea (CID 159034948) is 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea.
What is the SMILES notation for 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea?
The canonical SMILES for 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea is CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CN(C)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea?
The InChIKey is JVIQIHQLFDUVAX-SGIZNRIQSA-N. The full InChI is InChI=1S/8C20H26N4O2/c8*1-12(25)10-24(3)20(26)22-14-8-16-15-5-4-6-17-19(15)13(9-21-17)7-18(16)23(2)11-14/h8*4-6,9,14,16,18,21H,7-8,10-11H2,1-3H3,(H,22,26)/t8*14-,16+,18+/m00000000/s1.
What are the key properties of 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea?
3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea has a molecular weight of 2835.63 g/mol, XLogP of 16.89, 24 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea is sourced from PubChem (CID 159034948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).