(1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C26H30N2O3 — CID 139399398

IUPAC(1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2
InChIInChI=1S/C26H30N2O3/c1-17-3-7-21-20(14-27-23(21)11-17)6-8-24-22-13-26(31-15-18-4-5-18)25(30-2)12-19(22)9-10-28(24)16-29/h3,7,11-14,16,18,24,27H,4-6,8-10,15H2,1-2H3/t24-/m0/s1
InChIKeyADOIAAOBUDGHPM-DEOSSOPVSA-N
MW418.54 g/mol
LogP4.96
Rot. Bonds8

About (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399398) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399398
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2
InChIInChI=1S/C26H30N2O3/c1-17-3-7-21-20(14-27-23(21)11-17)6-8-24-22-13-26(31-15-18-4-5-18)25(30-2)12-19(22)9-10-28(24)16-29/h3,7,11-14,16,18,24,27H,4-6,8-10,15H2,1-2H3/t24-/m0/s1
InChIKeyADOIAAOBUDGHPM-DEOSSOPVSA-N
XLogP4.96
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399398) is (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc2c(cc1OCC1CC1)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2.
What is the InChIKey of (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ADOIAAOBUDGHPM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17-3-7-21-20(14-27-23(21)11-17)6-8-24-22-13-26(31-15-18-4-5-18)25(30-2)12-19(22)9-10-28(24)16-29/h3,7,11-14,16,18,24,27H,4-6,8-10,15H2,1-2H3/t24-/m0/s1.
What are the key properties of (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 418.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-(cyclopropylmethoxy)-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).