ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate

C29H39Cl2N7O6 — CID 58830304

IUPACethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)ccc1C(=O)N1CCC(N2CCN(c3nc(N)c(C(=O)NCCO)nc3Cl)C[C@@H]2CC)CC1
InChIInChI=1S/C29H39Cl2N7O6/c1-3-19-16-37(27-25(31)34-24(26(32)35-27)28(41)33-9-14-39)12-13-38(19)20-7-10-36(11-8-20)29(42)21-6-5-18(30)15-22(21)44-17-23(40)43-4-2/h5-6,15,19-20,39H,3-4,7-14,16-17H2,1-2H3,(H2,32,35)(H,33,41)/t19-/m0/s1
InChIKeyDFFPEUYBKDGNFD-IBGZPJMESA-N
MW652.58 g/mol
LogP2.23
Rot. Bonds11

About ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate

ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate (PubChem CID 58830304) has the molecular formula C29H39Cl2N7O6 and a molecular weight of 652.58 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate
PubChem CID58830304
Molecular FormulaC29H39Cl2N7O6
Molecular Weight652.58 g/mol
Exact Mass651.23
IUPAC Nameethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)ccc1C(=O)N1CCC(N2CCN(c3nc(N)c(C(=O)NCCO)nc3Cl)C[C@@H]2CC)CC1
InChIInChI=1S/C29H39Cl2N7O6/c1-3-19-16-37(27-25(31)34-24(26(32)35-27)28(41)33-9-14-39)12-13-38(19)20-7-10-36(11-8-20)29(42)21-6-5-18(30)15-22(21)44-17-23(40)43-4-2/h5-6,15,19-20,39H,3-4,7-14,16-17H2,1-2H3,(H2,32,35)(H,33,41)/t19-/m0/s1
InChIKeyDFFPEUYBKDGNFD-IBGZPJMESA-N
XLogP2.23
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.58
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate (CID 58830304) is ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate is CCOC(=O)COc1cc(Cl)ccc1C(=O)N1CCC(N2CCN(c3nc(N)c(C(=O)NCCO)nc3Cl)C[C@@H]2CC)CC1.
What is the InChIKey of ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate?
The InChIKey is DFFPEUYBKDGNFD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H39Cl2N7O6/c1-3-19-16-37(27-25(31)34-24(26(32)35-27)28(41)33-9-14-39)12-13-38(19)20-7-10-36(11-8-20)29(42)21-6-5-18(30)15-22(21)44-17-23(40)43-4-2/h5-6,15,19-20,39H,3-4,7-14,16-17H2,1-2H3,(H2,32,35)(H,33,41)/t19-/m0/s1.
What are the key properties of ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate?
ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate has a molecular weight of 652.58 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenoxy]acetate is sourced from PubChem (CID 58830304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).