1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen

C31H48FN5O — CID 177040016

IUPAC1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen
SMILESCCCc1c(N2CCNC(C)(C)C2)ccnc1CCCCC(=O)CCCCc1cn2cc(C)nc2cc1F.[H][H].[H][H]
InChIInChI=1S/C31H44FN5O.2H2/c1-5-10-26-28(33-16-15-29(26)36-18-17-34-31(3,4)22-36)14-9-8-13-25(38)12-7-6-11-24-21-37-20-23(2)35-30(37)19-27(24)32;;/h15-16,19-21,34H,5-14,17-18,22H2,1-4H3;2*1H
InChIKeyZDBCUVMVDBGDFX-UHFFFAOYSA-N
MW525.76 g/mol
LogP6.50
Rot. Bonds13

About 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen

1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen (PubChem CID 177040016) has the molecular formula C31H48FN5O and a molecular weight of 525.76 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen.

Molecular Properties

Compound Name1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen
PubChem CID177040016
Molecular FormulaC31H48FN5O
Molecular Weight525.76 g/mol
Exact Mass525.38
IUPAC Name1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen
SMILESCCCc1c(N2CCNC(C)(C)C2)ccnc1CCCCC(=O)CCCCc1cn2cc(C)nc2cc1F.[H][H].[H][H]
InChIInChI=1S/C31H44FN5O.2H2/c1-5-10-26-28(33-16-15-29(26)36-18-17-34-31(3,4)22-36)14-9-8-13-25(38)12-7-6-11-24-21-37-20-23(2)35-30(37)19-27(24)32;;/h15-16,19-21,34H,5-14,17-18,22H2,1-4H3;2*1H
InChIKeyZDBCUVMVDBGDFX-UHFFFAOYSA-N
XLogP6.50
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen?
The IUPAC name of 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen (CID 177040016) is 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen.
What is the SMILES notation for 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen?
The canonical SMILES for 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen is CCCc1c(N2CCNC(C)(C)C2)ccnc1CCCCC(=O)CCCCc1cn2cc(C)nc2cc1F.[H][H].[H][H].
What is the InChIKey of 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen?
The InChIKey is ZDBCUVMVDBGDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN5O.2H2/c1-5-10-26-28(33-16-15-29(26)36-18-17-34-31(3,4)22-36)14-9-8-13-25(38)12-7-6-11-24-21-37-20-23(2)35-30(37)19-27(24)32;;/h15-16,19-21,34H,5-14,17-18,22H2,1-4H3;2*1H.
What are the key properties of 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen?
1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen has a molecular weight of 525.76 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]-9-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)nonan-5-one;molecular hydrogen is sourced from PubChem (CID 177040016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).