CID 168945046

C21H26BN3O — CID 168945046

IUPAC—
SMILES[B]c1c2c3c(cccc3n1C)C1=C[C@@H](C(=O)N(CC)CC)CN(C)C1C2
InChIInChI=1S/C21H26BN3O/c1-5-25(6-2)21(26)13-10-15-14-8-7-9-17-19(14)16(20(22)24(17)4)11-18(15)23(3)12-13/h7-10,13,18H,5-6,11-12H2,1-4H3/t13-,18?/m1/s1
InChIKeyVEWSQJKEFOHVED-YJJYDOSJSA-N
MW347.27 g/mol
LogP1.71
Rot. Bonds3

About CID 168945046

CID 168945046 (PubChem CID 168945046) has the molecular formula C21H26BN3O and a molecular weight of 347.27 g/mol.

Molecular Properties

Compound NameCID 168945046
PubChem CID168945046
Molecular FormulaC21H26BN3O
Molecular Weight347.27 g/mol
Exact Mass347.22
IUPAC Name—
SMILES[B]c1c2c3c(cccc3n1C)C1=C[C@@H](C(=O)N(CC)CC)CN(C)C1C2
InChIInChI=1S/C21H26BN3O/c1-5-25(6-2)21(26)13-10-15-14-8-7-9-17-19(14)16(20(22)24(17)4)11-18(15)23(3)12-13/h7-10,13,18H,5-6,11-12H2,1-4H3/t13-,18?/m1/s1
InChIKeyVEWSQJKEFOHVED-YJJYDOSJSA-N
XLogP1.71
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 167513644
CID 167513644
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
(6aR,9R)-N,N-diethyl-5-fluoro-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763714
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001441
(6aR,9R)-4-(3-aminopropyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22894553
(6aR,9R)-4-(cyclopropanecarbonyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 155884675
(6aR,9R)-4-(2-aminoacetyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001393
(6aR,9R)-4-N,9-N,9-N-triethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4,9-dicarboxamide
CID 170763652
N,N-diethyl-7-methyl-4-(3-trimethylsilylpropanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172872047
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001379
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001499
4-(2-aminopropanoyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001472

Frequently Asked Questions

What is the IUPAC name of CID 168945046?
The IUPAC name of CID 168945046 (CID 168945046) is not available.
What is the SMILES notation for CID 168945046?
The canonical SMILES for CID 168945046 is [B]c1c2c3c(cccc3n1C)C1=C[C@@H](C(=O)N(CC)CC)CN(C)C1C2.
What is the InChIKey of CID 168945046?
The InChIKey is VEWSQJKEFOHVED-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H26BN3O/c1-5-25(6-2)21(26)13-10-15-14-8-7-9-17-19(14)16(20(22)24(17)4)11-18(15)23(3)12-13/h7-10,13,18H,5-6,11-12H2,1-4H3/t13-,18?/m1/s1.
What are the key properties of CID 168945046?
CID 168945046 has a molecular weight of 347.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168945046 is sourced from PubChem (CID 168945046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).