2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate

C23H30ClN5O3 — CID 129143861

IUPAC2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2N)CC1
InChIInChI=1S/C23H30ClN5O3/c1-15(2)14-32-23(31)29-9-7-28(8-10-29)21-20(25)12-17(13-26-21)16-5-6-18(19(24)11-16)22(30)27(3)4/h5-6,11-13,15H,7-10,14,25H2,1-4H3
InChIKeyYKVQQILVAHZFTI-UHFFFAOYSA-N
MW459.98 g/mol
LogP3.60
Rot. Bonds5

About 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate

2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 129143861) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID129143861
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Name2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2N)CC1
InChIInChI=1S/C23H30ClN5O3/c1-15(2)14-32-23(31)29-9-7-28(8-10-29)21-20(25)12-17(13-26-21)16-5-6-18(19(24)11-16)22(30)27(3)4/h5-6,11-13,15H,7-10,14,25H2,1-4H3
InChIKeyYKVQQILVAHZFTI-UHFFFAOYSA-N
XLogP3.60
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 129143861) is 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2ncc(-c3ccc(C(=O)N(C)C)c(Cl)c3)cc2N)CC1.
What is the InChIKey of 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YKVQQILVAHZFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-15(2)14-32-23(31)29-9-7-28(8-10-29)21-20(25)12-17(13-26-21)16-5-6-18(19(24)11-16)22(30)27(3)4/h5-6,11-13,15H,7-10,14,25H2,1-4H3.
What are the key properties of 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 459.98 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-amino-5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 129143861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).