(1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C28H34N2O4 — CID 139399427

IUPAC(1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@@H]2C1CCC(c2c[nH]c3ccc(OC)cc23)CC1
InChIInChI=1S/C28H34N2O4/c1-4-34-27-15-22-20(13-26(27)33-3)11-12-30(17-31)28(22)19-7-5-18(6-8-19)24-16-29-25-10-9-21(32-2)14-23(24)25/h9-10,13-19,28-29H,4-8,11-12H2,1-3H3/t18?,19?,28-/m1/s1
InChIKeyFPBAZBNCJWWNKB-YNGYXACWSA-N
MW462.59 g/mol
LogP5.61
Rot. Bonds7

About (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399427) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399427
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@@H]2C1CCC(c2c[nH]c3ccc(OC)cc23)CC1
InChIInChI=1S/C28H34N2O4/c1-4-34-27-15-22-20(13-26(27)33-3)11-12-30(17-31)28(22)19-7-5-18(6-8-19)24-16-29-25-10-9-21(32-2)14-23(24)25/h9-10,13-19,28-29H,4-8,11-12H2,1-3H3/t18?,19?,28-/m1/s1
InChIKeyFPBAZBNCJWWNKB-YNGYXACWSA-N
XLogP5.61
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole
CID 159616637
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395806
7-ethoxy-1-[(1H-indol-3-ylamino)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384943
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 155384960
(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 139399296
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384937
(1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 139399268
(1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 139399271
4-(5-methoxy-1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 83788644

Frequently Asked Questions

What is the IUPAC name of (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399427) is (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCOc1cc2c(cc1OC)CCN(C=O)[C@@H]2C1CCC(c2c[nH]c3ccc(OC)cc23)CC1.
What is the InChIKey of (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is FPBAZBNCJWWNKB-YNGYXACWSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-34-27-15-22-20(13-26(27)33-3)11-12-30(17-31)28(22)19-7-5-18(6-8-19)24-16-29-25-10-9-21(32-2)14-23(24)25/h9-10,13-19,28-29H,4-8,11-12H2,1-3H3/t18?,19?,28-/m1/s1.
What are the key properties of (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 462.59 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).