N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide

C25H33N3O2 — CID 142428214

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C25H33N3O2/c29-24(19-27-15-13-21-10-4-5-11-22(21)17-27)16-26-25(30)28-14-7-6-12-23(18-28)20-8-2-1-3-9-20/h1-5,8-11,23-24,29H,6-7,12-19H2,(H,26,30)
InChIKeyWPPYQCCJXGKAGM-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.38
Rot. Bonds5

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide (PubChem CID 142428214) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide
PubChem CID142428214
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C25H33N3O2/c29-24(19-27-15-13-21-10-4-5-11-22(21)17-27)16-26-25(30)28-14-7-6-12-23(18-28)20-8-2-1-3-9-20/h1-5,8-11,23-24,29H,6-7,12-19H2,(H,26,30)
InChIKeyWPPYQCCJXGKAGM-UHFFFAOYSA-N
XLogP3.38
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
CID 59396356
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxybutyl]amino]ethanone
CID 59396624
1-(methylamino)-3-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155516447
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396449
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxypropyl]amino]ethanone
CID 59396609
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylacetamide
CID 90328755
US11485731, Example 1BU
CID 142428207
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpropanamide
CID 90328721
2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
CID 90328754
US11485731, Example 1BF
CID 142428361

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide (CID 142428214) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide?
The InChIKey is WPPYQCCJXGKAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c29-24(19-27-15-13-21-10-4-5-11-22(21)17-27)16-26-25(30)28-14-7-6-12-23(18-28)20-8-2-1-3-9-20/h1-5,8-11,23-24,29H,6-7,12-19H2,(H,26,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylazepane-1-carboxamide is sourced from PubChem (CID 142428214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).