(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline

C22H29N — CID 132517305

IUPAC(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCC[C@H]1c2ccccc2CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C22H29N/c1-3-4-6-15-22-21-14-10-9-13-20(21)16-17-23(22)18(2)19-11-7-5-8-12-19/h5,7-14,18,22H,3-4,6,15-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyPRHCQOACTMPLOI-AVRDEDQJSA-N
MW307.48 g/mol
LogP5.93
Rot. Bonds6

About (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline

(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 132517305) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID132517305
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCC[C@H]1c2ccccc2CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C22H29N/c1-3-4-6-15-22-21-14-10-9-13-20(21)16-17-23(22)18(2)19-11-7-5-8-12-19/h5,7-14,18,22H,3-4,6,15-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyPRHCQOACTMPLOI-AVRDEDQJSA-N
XLogP5.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline (CID 132517305) is (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline is CCCCC[C@H]1c2ccccc2CCN1[C@@H](C)c1ccccc1.
What is the InChIKey of (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is PRHCQOACTMPLOI-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H29N/c1-3-4-6-15-22-21-14-10-9-13-20(21)16-17-23(22)18(2)19-11-7-5-8-12-19/h5,7-14,18,22H,3-4,6,15-17H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline?
(1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 307.48 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-pentyl-2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 132517305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).