CID 168945053

C22H25B2N3O2 — CID 168945053

IUPAC—
SMILES[B]c1cc2c3c(c([B])n(C(C)=O)c3c1)CC1C2=CC(C(=O)N(CC)CC)CN1C
InChIInChI=1S/C22H25B2N3O2/c1-5-26(6-2)22(29)13-7-15-16-8-14(23)9-19-20(16)17(10-18(15)25(4)11-13)21(24)27(19)12(3)28/h7-9,13,18H,5-6,10-11H2,1-4H3
InChIKeyXUTBARQMDDVMDA-UHFFFAOYSA-N
MW385.09 g/mol
LogP0.63
Rot. Bonds3

About CID 168945053

CID 168945053 (PubChem CID 168945053) has the molecular formula C22H25B2N3O2 and a molecular weight of 385.09 g/mol.

Molecular Properties

Compound NameCID 168945053
PubChem CID168945053
Molecular FormulaC22H25B2N3O2
Molecular Weight385.09 g/mol
Exact Mass385.21
IUPAC Name—
SMILES[B]c1cc2c3c(c([B])n(C(C)=O)c3c1)CC1C2=CC(C(=O)N(CC)CC)CN1C
InChIInChI=1S/C22H25B2N3O2/c1-5-26(6-2)22(29)13-7-15-16-8-14(23)9-19-20(16)17(10-18(15)25(4)11-13)21(24)27(19)12(3)28/h7-9,13,18H,5-6,10-11H2,1-4H3
InChIKeyXUTBARQMDDVMDA-UHFFFAOYSA-N
XLogP0.63
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.09
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 168945029
CID 168945029
CID 168945046
CID 168945046
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)-4-acetyl-2,5-dideuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 177094394
(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-acetyl-3,5-dideuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 177094331
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001499
(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-(2-aminoacetyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001393
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 168945053?
The IUPAC name of CID 168945053 (CID 168945053) is not available.
What is the SMILES notation for CID 168945053?
The canonical SMILES for CID 168945053 is [B]c1cc2c3c(c([B])n(C(C)=O)c3c1)CC1C2=CC(C(=O)N(CC)CC)CN1C.
What is the InChIKey of CID 168945053?
The InChIKey is XUTBARQMDDVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25B2N3O2/c1-5-26(6-2)22(29)13-7-15-16-8-14(23)9-19-20(16)17(10-18(15)25(4)11-13)21(24)27(19)12(3)28/h7-9,13,18H,5-6,10-11H2,1-4H3.
What are the key properties of CID 168945053?
CID 168945053 has a molecular weight of 385.09 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168945053 is sourced from PubChem (CID 168945053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).