N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide

C32H45N3O4 — CID 142925372

IUPACN-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4CCCCC4(N)C3)c(OCCC)c2)cc1
InChIInChI=1S/C32H45N3O4/c1-3-5-6-9-21-38-27-14-11-24(12-15-27)30(36)34-26-13-16-28(29(22-26)39-20-4-2)31(37)35-19-17-25-10-7-8-18-32(25,33)23-35/h11-16,22,25H,3-10,17-21,23,33H2,1-2H3,(H,34,36)
InChIKeyAUQCTIGOTKHNKR-UHFFFAOYSA-N
MW535.73 g/mol
LogP6.42
Rot. Bonds12

About N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide

N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide (PubChem CID 142925372) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide
PubChem CID142925372
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC NameN-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4CCCCC4(N)C3)c(OCCC)c2)cc1
InChIInChI=1S/C32H45N3O4/c1-3-5-6-9-21-38-27-14-11-24(12-15-27)30(36)34-26-13-16-28(29(22-26)39-20-4-2)31(37)35-19-17-25-10-7-8-18-32(25,33)23-35/h11-16,22,25H,3-10,17-21,23,33H2,1-2H3,(H,34,36)
InChIKeyAUQCTIGOTKHNKR-UHFFFAOYSA-N
XLogP6.42
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58707689
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58708237
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
4-hexoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168496
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 120814614
N-[4-(piperidine-1-carbonyl)phenyl]-4-propoxybenzamide
CID 26167540
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide
CID 58707648
N-(3-amino-4-methoxyphenyl)-4-hexadecoxybenzamide
CID 70436318
cyclohexyl 4-[(4-propoxybenzoyl)amino]benzoate
CID 17128650
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556

Frequently Asked Questions

What is the IUPAC name of N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide?
The IUPAC name of N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide (CID 142925372) is N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide?
The canonical SMILES for N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4CCCCC4(N)C3)c(OCCC)c2)cc1.
What is the InChIKey of N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide?
The InChIKey is AUQCTIGOTKHNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-3-5-6-9-21-38-27-14-11-24(12-15-27)30(36)34-26-13-16-28(29(22-26)39-20-4-2)31(37)35-19-17-25-10-7-8-18-32(25,33)23-35/h11-16,22,25H,3-10,17-21,23,33H2,1-2H3,(H,34,36).
What are the key properties of N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide?
N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide has a molecular weight of 535.73 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide is sourced from PubChem (CID 142925372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).