3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C22H31N5O4 — CID 86742349

IUPAC3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3c([N+](=O)[O-])ccc4c3C(C[C@H]2N(C)C1)CN4C(C)=O
InChIInChI=1S/C22H31N5O4/c1-5-25(6-2)22(29)23-15-10-16-19(24(4)12-15)9-14-11-26(13(3)28)17-7-8-18(27(30)31)21(16)20(14)17/h7-8,14-16,19H,5-6,9-12H2,1-4H3,(H,23,29)/t14?,15-,16-,19+/m0/s1
InChIKeyBVPSELBUONNCHQ-RIIFBVBQSA-N
MW429.52 g/mol
LogP2.66
Rot. Bonds4

About 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 86742349) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID86742349
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3c([N+](=O)[O-])ccc4c3C(C[C@H]2N(C)C1)CN4C(C)=O
InChIInChI=1S/C22H31N5O4/c1-5-25(6-2)22(29)23-15-10-16-19(24(4)12-15)9-14-11-26(13(3)28)17-7-8-18(27(30)31)21(16)20(14)17/h7-8,14-16,19H,5-6,9-12H2,1-4H3,(H,23,29)/t14?,15-,16-,19+/m0/s1
InChIKeyBVPSELBUONNCHQ-RIIFBVBQSA-N
XLogP2.66
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 86742349) is 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1C[C@@H]2c3c([N+](=O)[O-])ccc4c3C(C[C@H]2N(C)C1)CN4C(C)=O.
What is the InChIKey of 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is BVPSELBUONNCHQ-RIIFBVBQSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-5-25(6-2)22(29)23-15-10-16-19(24(4)12-15)9-14-11-26(13(3)28)17-7-8-18(27(30)31)21(16)20(14)17/h7-8,14-16,19H,5-6,9-12H2,1-4H3,(H,23,29)/t14?,15-,16-,19+/m0/s1.
What are the key properties of 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 429.52 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-4-acetyl-7-methyl-1-nitro-5,5a,6,6a,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 86742349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).