(1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde

C23H25NO — CID 22810375

IUPAC(1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
SMILESO=CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ccccc2)cc13
InChIInChI=1S/C23H25NO/c25-16-24-13-12-23-11-5-4-8-20(23)22(24)15-19-10-9-18(14-21(19)23)17-6-2-1-3-7-17/h1-3,6-7,9-10,14,16,20,22H,4-5,8,11-13,15H2/t20-,22+,23+/m0/s1
InChIKeyPBAIIHOHYLDCHW-MDNUFGMLSA-N
MW331.46 g/mol
LogP4.57
Rot. Bonds2

About (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde

(1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde (PubChem CID 22810375) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde.

Molecular Properties

Compound Name(1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
PubChem CID22810375
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name(1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
SMILESO=CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ccccc2)cc13
InChIInChI=1S/C23H25NO/c25-16-24-13-12-23-11-5-4-8-20(23)22(24)15-19-10-9-18(14-21(19)23)17-6-2-1-3-7-17/h1-3,6-7,9-10,14,16,20,22H,4-5,8,11-13,15H2/t20-,22+,23+/m0/s1
InChIKeyPBAIIHOHYLDCHW-MDNUFGMLSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R,10R)-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde
CID 154087976
benzyl (9R,10S)-4-pyridin-4-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44826095
(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6602236
benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 154308009
(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde;(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 160955049
4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3079
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
3-[(1S,9S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-1,2-thiazole
CID 122501833
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9R,10R)-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15934564
1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
CID 22822661
(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;phosphoric acid
CID 68667066

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde?
The IUPAC name of (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde (CID 22810375) is (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde.
What is the SMILES notation for (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde?
The canonical SMILES for (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde is O=CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ccccc2)cc13.
What is the InChIKey of (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde?
The InChIKey is PBAIIHOHYLDCHW-MDNUFGMLSA-N. The full InChI is InChI=1S/C23H25NO/c25-16-24-13-12-23-11-5-4-8-20(23)22(24)15-19-10-9-18(14-21(19)23)17-6-2-1-3-7-17/h1-3,6-7,9-10,14,16,20,22H,4-5,8,11-13,15H2/t20-,22+,23+/m0/s1.
What are the key properties of (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde?
(1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde has a molecular weight of 331.46 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-4-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde is sourced from PubChem (CID 22810375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).