(5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate

C21H25ClN4O4 — CID 135320865

IUPAC(5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)ccc1Cl
InChIInChI=1S/C21H25ClN4O4/c1-14(2)29-19-9-15(3-4-18(19)22)13-25-5-7-26(8-6-25)21(28)30-17-10-16(20(23)27)11-24-12-17/h3-4,9-12,14H,5-8,13H2,1-2H3,(H2,23,27)
InChIKeyCMEYPLQBRDJEHA-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.94
Rot. Bonds6

About (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate

(5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 135320865) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID135320865
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name(5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)ccc1Cl
InChIInChI=1S/C21H25ClN4O4/c1-14(2)29-19-9-15(3-4-18(19)22)13-25-5-7-26(8-6-25)21(28)30-17-10-16(20(23)27)11-24-12-17/h3-4,9-12,14H,5-8,13H2,1-2H3,(H2,23,27)
InChIKeyCMEYPLQBRDJEHA-UHFFFAOYSA-N
XLogP2.94
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate (CID 135320865) is (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate is CC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)ccc1Cl.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is CMEYPLQBRDJEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-14(2)29-19-9-15(3-4-18(19)22)13-25-5-7-26(8-6-25)21(28)30-17-10-16(20(23)27)11-24-12-17/h3-4,9-12,14H,5-8,13H2,1-2H3,(H2,23,27).
What are the key properties of (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).