2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate

C26H30Cl2N4O4 — CID 150225807

IUPAC2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cnn(CCOCCOCCOC(N)=O)c3)c2)C1
InChIInChI=1S/C26H30Cl2N4O4/c1-31-16-23(22-12-21(27)13-25(28)24(22)17-31)19-4-2-3-18(11-19)20-14-30-32(15-20)5-6-34-7-8-35-9-10-36-26(29)33/h2-4,11-15,23H,5-10,16-17H2,1H3,(H2,29,33)/t23-/m0/s1
InChIKeyFUKZOKFLQFCYMD-QHCPKHFHSA-N
MW533.46 g/mol
LogP4.56
Rot. Bonds11

About 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate

2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate (PubChem CID 150225807) has the molecular formula C26H30Cl2N4O4 and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate.

Molecular Properties

Compound Name2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate
PubChem CID150225807
Molecular FormulaC26H30Cl2N4O4
Molecular Weight533.46 g/mol
Exact Mass532.16
IUPAC Name2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cnn(CCOCCOCCOC(N)=O)c3)c2)C1
InChIInChI=1S/C26H30Cl2N4O4/c1-31-16-23(22-12-21(27)13-25(28)24(22)17-31)19-4-2-3-18(11-19)20-14-30-32(15-20)5-6-34-7-8-35-9-10-36-26(29)33/h2-4,11-15,23H,5-10,16-17H2,1H3,(H2,29,33)/t23-/m0/s1
InChIKeyFUKZOKFLQFCYMD-QHCPKHFHSA-N
XLogP4.56
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate?
The IUPAC name of 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate (CID 150225807) is 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate.
What is the SMILES notation for 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate?
The canonical SMILES for 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cnn(CCOCCOCCOC(N)=O)c3)c2)C1.
What is the InChIKey of 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate?
The InChIKey is FUKZOKFLQFCYMD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4/c1-31-16-23(22-12-21(27)13-25(28)24(22)17-31)19-4-2-3-18(11-19)20-14-30-32(15-20)5-6-34-7-8-35-9-10-36-26(29)33/h2-4,11-15,23H,5-10,16-17H2,1H3,(H2,29,33)/t23-/m0/s1.
What are the key properties of 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate?
2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate has a molecular weight of 533.46 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethyl carbamate is sourced from PubChem (CID 150225807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).