ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate

C27H32ClN5O6S — CID 10145136

IUPACethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate
SMILESCCOC(=O)NC1(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CCN(c2ccncc2)CC1
InChIInChI=1S/C27H32ClN5O6S/c1-2-38-26(35)30-27(7-11-31(12-8-27)22-5-9-29-10-6-22)19-32-13-14-33(17-25(32)34)40(36,37)23-15-20-3-4-21(28)16-24(20)39-18-23/h3-6,9-10,15-16H,2,7-8,11-14,17-19H2,1H3,(H,30,35)
InChIKeyHATAOCWZIWOBLA-UHFFFAOYSA-N
MW590.10 g/mol
LogP2.73
Rot. Bonds7

About ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate

ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate (PubChem CID 10145136) has the molecular formula C27H32ClN5O6S and a molecular weight of 590.10 g/mol. Its IUPAC name is ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate
PubChem CID10145136
Molecular FormulaC27H32ClN5O6S
Molecular Weight590.10 g/mol
Exact Mass589.18
IUPAC Nameethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate
SMILESCCOC(=O)NC1(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CCN(c2ccncc2)CC1
InChIInChI=1S/C27H32ClN5O6S/c1-2-38-26(35)30-27(7-11-31(12-8-27)22-5-9-29-10-6-22)19-32-13-14-33(17-25(32)34)40(36,37)23-15-20-3-4-21(28)16-24(20)39-18-23/h3-6,9-10,15-16H,2,7-8,11-14,17-19H2,1H3,(H,30,35)
InChIKeyHATAOCWZIWOBLA-UHFFFAOYSA-N
XLogP2.73
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.10
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate?
The IUPAC name of ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate (CID 10145136) is ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate is CCOC(=O)NC1(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CCN(c2ccncc2)CC1.
What is the InChIKey of ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate?
The InChIKey is HATAOCWZIWOBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O6S/c1-2-38-26(35)30-27(7-11-31(12-8-27)22-5-9-29-10-6-22)19-32-13-14-33(17-25(32)34)40(36,37)23-15-20-3-4-21(28)16-24(20)39-18-23/h3-6,9-10,15-16H,2,7-8,11-14,17-19H2,1H3,(H,30,35).
What are the key properties of ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate?
ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate has a molecular weight of 590.10 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate is sourced from PubChem (CID 10145136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).