N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide

C44H44ClN5O5S — CID 123585829

IUPACN-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide
SMILESCCc1ccc(N(C(=O)c2nn(-c3ccc(C(O)NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)N3CCc4ccccc4C3)c(C)c2Cl)C(C)(C)C)cc1
InChIInChI=1S/C44H44ClN5O5S/c1-6-29-15-19-35(20-16-29)49(44(3,4)5)43(53)40-39(45)28(2)50(46-40)38-22-18-33(26-37(38)42(52)48-24-23-31-12-8-10-14-34(31)27-48)41(51)47-56(54,55)36-21-17-30-11-7-9-13-32(30)25-36/h7-22,25-26,41,47,51H,6,23-24,27H2,1-5H3
InChIKeyPMWKZZLFUDSIDH-UHFFFAOYSA-N
MW790.39 g/mol
LogP8.16
Rot. Bonds9

About N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide

N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 123585829) has the molecular formula C44H44ClN5O5S and a molecular weight of 790.39 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide
PubChem CID123585829
Molecular FormulaC44H44ClN5O5S
Molecular Weight790.39 g/mol
Exact Mass789.28
IUPAC NameN-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide
SMILESCCc1ccc(N(C(=O)c2nn(-c3ccc(C(O)NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)N3CCc4ccccc4C3)c(C)c2Cl)C(C)(C)C)cc1
InChIInChI=1S/C44H44ClN5O5S/c1-6-29-15-19-35(20-16-29)49(44(3,4)5)43(53)40-39(45)28(2)50(46-40)38-22-18-33(26-37(38)42(52)48-24-23-31-12-8-10-14-34(31)27-48)41(51)47-56(54,55)36-21-17-30-11-7-9-13-32(30)25-36/h7-22,25-26,41,47,51H,6,23-24,27H2,1-5H3
InChIKeyPMWKZZLFUDSIDH-UHFFFAOYSA-N
XLogP8.16
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.39
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide (CID 123585829) is N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide is CCc1ccc(N(C(=O)c2nn(-c3ccc(C(O)NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)N3CCc4ccccc4C3)c(C)c2Cl)C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is PMWKZZLFUDSIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44ClN5O5S/c1-6-29-15-19-35(20-16-29)49(44(3,4)5)43(53)40-39(45)28(2)50(46-40)38-22-18-33(26-37(38)42(52)48-24-23-31-12-8-10-14-34(31)27-48)41(51)47-56(54,55)36-21-17-30-11-7-9-13-32(30)25-36/h7-22,25-26,41,47,51H,6,23-24,27H2,1-5H3.
What are the key properties of N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide?
N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 790.39 g/mol, XLogP of 8.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[hydroxy-(naphthalen-2-ylsulfonylamino)methyl]phenyl]-N-(4-ethylphenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123585829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).