N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide

C43H47N5O5S — CID 137465410

IUPACN,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C=O)n1
InChIInChI=1S/C43H47N5O5S/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36/h9-22,25,27,29,35,45H,5-8,23-24,26,28H2,1-4H3/t35-,54?/m0/s1
InChIKeyZXIJTFVOXGKOKS-XYMJDGAWSA-N
MW745.95 g/mol
LogP8.22
Rot. Bonds15

About N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 137465410) has the molecular formula C43H47N5O5S and a molecular weight of 745.95 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID137465410
Molecular FormulaC43H47N5O5S
Molecular Weight745.95 g/mol
Exact Mass745.33
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C=O)n1
InChIInChI=1S/C43H47N5O5S/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36/h9-22,25,27,29,35,45H,5-8,23-24,26,28H2,1-4H3/t35-,54?/m0/s1
InChIKeyZXIJTFVOXGKOKS-XYMJDGAWSA-N
XLogP8.22
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 137465410) is N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2C=O)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ZXIJTFVOXGKOKS-XYMJDGAWSA-N. The full InChI is InChI=1S/C43H47N5O5S/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36/h9-22,25,27,29,35,45H,5-8,23-24,26,28H2,1-4H3/t35-,54?/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 745.95 g/mol, XLogP of 8.22, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137465410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).