(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H33N3O3 — CID 11854598

IUPAC(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(=O)N1Cc2cc(N3CCCC3)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C26H33N3O3/c1-5-24(30)29-15-20-13-21(28-10-6-7-11-28)9-8-19(20)14-23(29)26(32)27-22-12-16(2)25(31)18(4)17(22)3/h8-9,12-13,23,31H,5-7,10-11,14-15H2,1-4H3,(H,27,32)/t23-/m0/s1
InChIKeyBIQCAUSWFDWLNX-QHCPKHFHSA-N
MW435.57 g/mol
LogP4.22
Rot. Bonds4

About (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11854598) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11854598
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(=O)N1Cc2cc(N3CCCC3)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C26H33N3O3/c1-5-24(30)29-15-20-13-21(28-10-6-7-11-28)9-8-19(20)14-23(29)26(32)27-22-12-16(2)25(31)18(4)17(22)3/h8-9,12-13,23,31H,5-7,10-11,14-15H2,1-4H3,(H,27,32)/t23-/m0/s1
InChIKeyBIQCAUSWFDWLNX-QHCPKHFHSA-N
XLogP4.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-amino-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873460
(3S)-7-(dimethylamino)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873569
(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873461
(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854084
(3S)-7-amino-2-[(2E,4E)-hexa-2,4-dienoyl]-N-(4-hydroxy-2,3,5-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873465
2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 87545220
3-[(3S)-2-(2,2-dimethylhexanoyl)-3-[(4-hydroxy-2,3,5-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 87545481
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853328
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
(3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11855374
N-(2-fluoro-5-piperidin-1-ylphenyl)propanamide
CID 110362225
1-ethyl-1-(2-hydroxyethyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 110890877

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11854598) is (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCC(=O)N1Cc2cc(N3CCCC3)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.
What is the InChIKey of (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BIQCAUSWFDWLNX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-5-24(30)29-15-20-13-21(28-10-6-7-11-28)9-8-19(20)14-23(29)26(32)27-22-12-16(2)25(31)18(4)17(22)3/h8-9,12-13,23,31H,5-7,10-11,14-15H2,1-4H3,(H,27,32)/t23-/m0/s1.
What are the key properties of (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11854598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).