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

C31H43N3O4 — CID 11854084

IUPAC(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCC(=O)N1Cc2cc(OCCN3CCCC3)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C31H43N3O4/c1-5-6-7-10-29(35)34-20-25-18-26(38-16-15-33-13-8-9-14-33)12-11-24(25)19-28(34)31(37)32-27-17-21(2)30(36)23(4)22(27)3/h11-12,17-18,28,36H,5-10,13-16,19-20H2,1-4H3,(H,32,37)/t28-/m0/s1
InChIKeyGUMHTJXGPDPVIU-NDEPHWFRSA-N
MW521.70 g/mol
LogP5.26
Rot. Bonds10

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

(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11854084) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11854084
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCC(=O)N1Cc2cc(OCCN3CCCC3)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C31H43N3O4/c1-5-6-7-10-29(35)34-20-25-18-26(38-16-15-33-13-8-9-14-33)12-11-24(25)19-28(34)31(37)32-27-17-21(2)30(36)23(4)22(27)3/h11-12,17-18,28,36H,5-10,13-16,19-20H2,1-4H3,(H,32,37)/t28-/m0/s1
InChIKeyGUMHTJXGPDPVIU-NDEPHWFRSA-N
XLogP5.26
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

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)-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-propanoyl-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11854598
(3S)-7-amino-N-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 46873461
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853328
tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20673214
1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one
CID 30266
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
decyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836575
2,2-dimethyl-1-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]propan-1-one
CID 166906888

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11854084) is (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCC(=O)N1Cc2cc(OCCN3CCCC3)ccc2C[C@H]1C(=O)Nc1cc(C)c(O)c(C)c1C.
What is the InChIKey of (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GUMHTJXGPDPVIU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-5-6-7-10-29(35)34-20-25-18-26(38-16-15-33-13-8-9-14-33)12-11-24(25)19-28(34)31(37)32-27-17-21(2)30(36)23(4)22(27)3/h11-12,17-18,28,36H,5-10,13-16,19-20H2,1-4H3,(H,32,37)/t28-/m0/s1.
What are the key properties of (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 521.70 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hexanoyl-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11854084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).