2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide

C25H37N5O3 — CID 10503960

IUPAC2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIInChI=1S/C25H37N5O3/c1-2-12-26-23(31)20-9-3-4-10-21(20)28-18-16-27(17-19-28)13-7-8-15-30-24(32)22-11-5-6-14-29(22)25(30)33/h3-4,9-10,22H,2,5-8,11-19H2,1H3,(H,26,31)
InChIKeyMAPLINZMAAZKRZ-UHFFFAOYSA-N
MW455.60 g/mol
LogP2.55
Rot. Bonds9

About 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide

2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide (PubChem CID 10503960) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide
PubChem CID10503960
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIInChI=1S/C25H37N5O3/c1-2-12-26-23(31)20-9-3-4-10-21(20)28-18-16-27(17-19-28)13-7-8-15-30-24(32)22-11-5-6-14-29(22)25(30)33/h3-4,9-10,22H,2,5-8,11-19H2,1H3,(H,26,31)
InChIKeyMAPLINZMAAZKRZ-UHFFFAOYSA-N
XLogP2.55
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide?
The IUPAC name of 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide (CID 10503960) is 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide.
What is the SMILES notation for 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide?
The canonical SMILES for 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide?
The InChIKey is MAPLINZMAAZKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-2-12-26-23(31)20-9-3-4-10-21(20)28-18-16-27(17-19-28)13-7-8-15-30-24(32)22-11-5-6-14-29(22)25(30)33/h3-4,9-10,22H,2,5-8,11-19H2,1H3,(H,26,31).
What are the key properties of 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide?
2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 10503960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).