CID 174090514

C18H20BN5 — CID 174090514

IUPAC—
SMILES[B]c1ccc2c(N3CC(C)N4CCNCC4C3)ccc(C#N)c2n1
InChIInChI=1S/C18H20BN5/c1-12-10-23(11-14-9-21-6-7-24(12)14)16-4-2-13(8-20)18-15(16)3-5-17(19)22-18/h2-5,12,14,21H,6-7,9-11H2,1H3
InChIKeyOBZHZBJXLWXYJZ-UHFFFAOYSA-N
MW317.21 g/mol
LogP0.38
Rot. Bonds1

About CID 174090514

CID 174090514 (PubChem CID 174090514) has the molecular formula C18H20BN5 and a molecular weight of 317.21 g/mol.

Molecular Properties

Compound NameCID 174090514
PubChem CID174090514
Molecular FormulaC18H20BN5
Molecular Weight317.21 g/mol
Exact Mass317.18
IUPAC Name—
SMILES[B]c1ccc2c(N3CC(C)N4CCNCC4C3)ccc(C#N)c2n1
InChIInChI=1S/C18H20BN5/c1-12-10-23(11-14-9-21-6-7-24(12)14)16-4-2-13(8-20)18-15(16)3-5-17(19)22-18/h2-5,12,14,21H,6-7,9-11H2,1H3
InChIKeyOBZHZBJXLWXYJZ-UHFFFAOYSA-N
XLogP0.38
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
CID 174036624
CID 174036624
4-(4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 155206125
5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
CID 164578649
5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
5-[4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206000
5-[(4R,9aS)-4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155191958
5-[(4R,11aS)-9-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 164578520
5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 167286963
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
CID 155191969

Frequently Asked Questions

What is the IUPAC name of CID 174090514?
The IUPAC name of CID 174090514 (CID 174090514) is not available.
What is the SMILES notation for CID 174090514?
The canonical SMILES for CID 174090514 is [B]c1ccc2c(N3CC(C)N4CCNCC4C3)ccc(C#N)c2n1.
What is the InChIKey of CID 174090514?
The InChIKey is OBZHZBJXLWXYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN5/c1-12-10-23(11-14-9-21-6-7-24(12)14)16-4-2-13(8-20)18-15(16)3-5-17(19)22-18/h2-5,12,14,21H,6-7,9-11H2,1H3.
What are the key properties of CID 174090514?
CID 174090514 has a molecular weight of 317.21 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174090514 is sourced from PubChem (CID 174090514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).