4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid

C24H30N4O4 — CID 86766396

IUPAC4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)O)cc3)CC2)CC1
InChIInChI=1S/C24H30N4O4/c1-17-3-2-4-21(17)22(29)27-13-15-28(16-14-27)24(32)25-19-9-11-26(12-10-19)20-7-5-18(6-8-20)23(30)31/h2-8,17,19H,9-16H2,1H3,(H,25,32)(H,30,31)
InChIKeyLVDBZNXFTRKCRA-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.34
Rot. Bonds4

About 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid

4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid (PubChem CID 86766396) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid
PubChem CID86766396
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid
SMILESCC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)O)cc3)CC2)CC1
InChIInChI=1S/C24H30N4O4/c1-17-3-2-4-21(17)22(29)27-13-15-28(16-14-27)24(32)25-19-9-11-26(12-10-19)20-7-5-18(6-8-20)23(30)31/h2-8,17,19H,9-16H2,1H3,(H,25,32)(H,30,31)
InChIKeyLVDBZNXFTRKCRA-UHFFFAOYSA-N
XLogP2.34
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid (CID 86766396) is 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid is CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)O)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid?
The InChIKey is LVDBZNXFTRKCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-17-3-2-4-21(17)22(29)27-13-15-28(16-14-27)24(32)25-19-9-11-26(12-10-19)20-7-5-18(6-8-20)23(30)31/h2-8,17,19H,9-16H2,1H3,(H,25,32)(H,30,31).
What are the key properties of 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid?
4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5-methylcyclopenta-1,3-diene-1-carbonyl)piperazine-1-carbonyl]amino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 86766396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).