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

C26H30ClN5O6S — CID 10303572

IUPACmethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate
SMILESCOC(=O)NC1(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CCN(c2ccncc2)CC1
InChIInChI=1S/C26H30ClN5O6S/c1-37-25(34)29-26(6-10-30(11-7-26)21-4-8-28-9-5-21)18-31-12-13-32(16-24(31)33)39(35,36)22-14-19-2-3-20(27)15-23(19)38-17-22/h2-5,8-9,14-15H,6-7,10-13,16-18H2,1H3,(H,29,34)
InChIKeyUDMWQSVJRJNEQY-UHFFFAOYSA-N
MW576.08 g/mol
LogP2.34
Rot. Bonds6

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

methyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate (PubChem CID 10303572) has the molecular formula C26H30ClN5O6S and a molecular weight of 576.08 g/mol. Its IUPAC name is methyl 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 Namemethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate
PubChem CID10303572
Molecular FormulaC26H30ClN5O6S
Molecular Weight576.08 g/mol
Exact Mass575.16
IUPAC Namemethyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate
SMILESCOC(=O)NC1(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CCN(c2ccncc2)CC1
InChIInChI=1S/C26H30ClN5O6S/c1-37-25(34)29-26(6-10-30(11-7-26)21-4-8-28-9-5-21)18-31-12-13-32(16-24(31)33)39(35,36)22-14-19-2-3-20(27)15-23(19)38-17-22/h2-5,8-9,14-15H,6-7,10-13,16-18H2,1H3,(H,29,34)
InChIKeyUDMWQSVJRJNEQY-UHFFFAOYSA-N
XLogP2.34
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate (CID 10303572) is methyl 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 methyl 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 methyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate is COC(=O)NC1(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CCN(c2ccncc2)CC1.
What is the InChIKey of methyl 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 UDMWQSVJRJNEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O6S/c1-37-25(34)29-26(6-10-30(11-7-26)21-4-8-28-9-5-21)18-31-12-13-32(16-24(31)33)39(35,36)22-14-19-2-3-20(27)15-23(19)38-17-22/h2-5,8-9,14-15H,6-7,10-13,16-18H2,1H3,(H,29,34).
What are the key properties of methyl N-[4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidin-4-yl]carbamate?
methyl 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 576.08 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 10303572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).