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

C20H29N5O — CID 70409614

IUPAC3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@@H]1CC2c3cc(N)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H29N5O/c1-4-25(5-2)20(26)23-14-9-15-16-7-13(21)8-17-19(16)12(10-22-17)6-18(15)24(3)11-14/h7-8,10,14-15,18,22H,4-6,9,11,21H2,1-3H3,(H,23,26)/t14-,15?,18-/m1/s1
InChIKeyZVTBUOOMKNKCGT-KZXIYFNPSA-N
MW355.49 g/mol
LogP2.51
Rot. Bonds3

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

3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 70409614) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID70409614
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@@H]1CC2c3cc(N)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H29N5O/c1-4-25(5-2)20(26)23-14-9-15-16-7-13(21)8-17-19(16)12(10-22-17)6-18(15)24(3)11-14/h7-8,10,14-15,18,22H,4-6,9,11,21H2,1-3H3,(H,23,26)/t14-,15?,18-/m1/s1
InChIKeyZVTBUOOMKNKCGT-KZXIYFNPSA-N
XLogP2.51
TPSA77.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 70409614) is 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@@H]1CC2c3cc(N)cc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is ZVTBUOOMKNKCGT-KZXIYFNPSA-N. The full InChI is InChI=1S/C20H29N5O/c1-4-25(5-2)20(26)23-14-9-15-16-7-13(21)8-17-19(16)12(10-22-17)6-18(15)24(3)11-14/h7-8,10,14-15,18,22H,4-6,9,11,21H2,1-3H3,(H,23,26)/t14-,15?,18-/m1/s1.
What are the key properties of 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 355.49 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9R)-2-amino-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 70409614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).