1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C26H26ClNO2 — CID 22406733

IUPAC1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(OCc1ccccc1)C2C1(c2ccccc2Cl)CC1
InChIInChI=1S/C26H26ClNO2/c1-29-21-11-12-22-20(17-21)13-16-28(30-18-19-7-3-2-4-8-19)25(22)26(14-15-26)23-9-5-6-10-24(23)27/h2-12,17,25H,13-16,18H2,1H3
InChIKeyBWQCWORPDQJOJN-UHFFFAOYSA-N
MW419.95 g/mol
LogP6.11
Rot. Bonds6

About 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline

1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 22406733) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID22406733
Molecular FormulaC26H26ClNO2
Molecular Weight419.95 g/mol
Exact Mass419.17
IUPAC Name1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(OCc1ccccc1)C2C1(c2ccccc2Cl)CC1
InChIInChI=1S/C26H26ClNO2/c1-29-21-11-12-22-20(17-21)13-16-28(30-18-19-7-3-2-4-8-19)25(22)26(14-15-26)23-9-5-6-10-24(23)27/h2-12,17,25H,13-16,18H2,1H3
InChIKeyBWQCWORPDQJOJN-UHFFFAOYSA-N
XLogP6.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 22406733) is 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(OCc1ccccc1)C2C1(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is BWQCWORPDQJOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO2/c1-29-21-11-12-22-20(17-21)13-16-28(30-18-19-7-3-2-4-8-19)25(22)26(14-15-26)23-9-5-6-10-24(23)27/h2-12,17,25H,13-16,18H2,1H3.
What are the key properties of 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 419.95 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)cyclopropyl]-6-methoxy-2-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22406733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).