2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde

C19H25NO2 — CID 126581701

IUPAC2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde
SMILESCOc1ccc2c(c1)[C@]1(CC=O)CCN(CC3CC3)C(C2)C1
InChIInChI=1S/C19H25NO2/c1-22-17-5-4-15-10-16-12-19(7-9-21,18(15)11-17)6-8-20(16)13-14-2-3-14/h4-5,9,11,14,16H,2-3,6-8,10,12-13H2,1H3/t16?,19-/m0/s1
InChIKeyUCASKWCNCRGMFD-CVMIBEPCSA-N
MW299.41 g/mol
LogP2.95
Rot. Bonds5

About 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde

2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde (PubChem CID 126581701) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde
PubChem CID126581701
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde
SMILESCOc1ccc2c(c1)[C@]1(CC=O)CCN(CC3CC3)C(C2)C1
InChIInChI=1S/C19H25NO2/c1-22-17-5-4-15-10-16-12-19(7-9-21,18(15)11-17)6-8-20(16)13-14-2-3-14/h4-5,9,11,14,16H,2-3,6-8,10,12-13H2,1H3/t16?,19-/m0/s1
InChIKeyUCASKWCNCRGMFD-CVMIBEPCSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(1R,9R,13S)-10-(cyclopropylmethyl)-4-methoxy-N,1-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 90122726
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
CID 123163241
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 126581700
(1R,9R,11S)-17-(cyclopropylmethyl)-11-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877943

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde (CID 126581701) is 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde is COc1ccc2c(c1)[C@]1(CC=O)CCN(CC3CC3)C(C2)C1.
What is the InChIKey of 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde?
The InChIKey is UCASKWCNCRGMFD-CVMIBEPCSA-N. The full InChI is InChI=1S/C19H25NO2/c1-22-17-5-4-15-10-16-12-19(7-9-21,18(15)11-17)6-8-20(16)13-14-2-3-14/h4-5,9,11,14,16H,2-3,6-8,10,12-13H2,1H3/t16?,19-/m0/s1.
What are the key properties of 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde?
2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde has a molecular weight of 299.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde is sourced from PubChem (CID 126581701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).