2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C29H37N5O4 — CID 6735366

IUPAC2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)Oc1ccc(CN2CCN(CCOC(=O)N3CC=C(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc1
InChIInChI=1S/C29H37N5O4/c1-22(2)38-25-9-7-23(8-10-25)21-32-17-15-31(16-18-32)19-20-37-29(36)33-13-11-24(12-14-33)34-27-6-4-3-5-26(27)30-28(34)35/h3-11,22H,12-21H2,1-2H3,(H,30,35)
InChIKeyYDUKDVXRDIAIBM-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.62
Rot. Bonds8

About 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 6735366) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID6735366
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)Oc1ccc(CN2CCN(CCOC(=O)N3CC=C(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc1
InChIInChI=1S/C29H37N5O4/c1-22(2)38-25-9-7-23(8-10-25)21-32-17-15-31(16-18-32)19-20-37-29(36)33-13-11-24(12-14-33)34-27-6-4-3-5-26(27)30-28(34)35/h3-11,22H,12-21H2,1-2H3,(H,30,35)
InChIKeyYDUKDVXRDIAIBM-UHFFFAOYSA-N
XLogP3.62
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

[3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazol-4-yl]methyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 6734916
3-[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
CID 70774499
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;methanol
CID 139147245
4-fluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide
CID 21428906
3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
CID 50969129
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydronaphthalene-2-carboxamide
CID 53497783
1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53051141
3-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126769361
1-[2-(4-propan-2-yloxyphenyl)acetyl]piperidin-4-one
CID 98019320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 6735366) is 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)Oc1ccc(CN2CCN(CCOC(=O)N3CC=C(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YDUKDVXRDIAIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-22(2)38-25-9-7-23(8-10-25)21-32-17-15-31(16-18-32)19-20-37-29(36)33-13-11-24(12-14-33)34-27-6-4-3-5-26(27)30-28(34)35/h3-11,22H,12-21H2,1-2H3,(H,30,35).
What are the key properties of 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 6735366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).