2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde

C22H24N2O2 — CID 87832988

IUPAC2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C=O)c1
InChIInChI=1S/C22H24N2O2/c1-26-17-4-5-18(16(10-17)13-25)15-9-14-3-2-8-24-21-6-7-23-12-20(21)19(11-15)22(14)24/h4-5,9-11,13,20-21,23H,2-3,6-8,12H2,1H3/t20-,21-/m0/s1
InChIKeyTXKYNFLYSAYZQE-SFTDATJTSA-N
MW348.45 g/mol
LogP3.39
Rot. Bonds3

About 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde

2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde (PubChem CID 87832988) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde
PubChem CID87832988
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C=O)c1
InChIInChI=1S/C22H24N2O2/c1-26-17-4-5-18(16(10-17)13-25)15-9-14-3-2-8-24-21-6-7-23-12-20(21)19(11-15)22(14)24/h4-5,9-11,13,20-21,23H,2-3,6-8,12H2,1H3/t20-,21-/m0/s1
InChIKeyTXKYNFLYSAYZQE-SFTDATJTSA-N
XLogP3.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde?
The IUPAC name of 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde (CID 87832988) is 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde.
What is the SMILES notation for 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde?
The canonical SMILES for 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde is COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C=O)c1.
What is the InChIKey of 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde?
The InChIKey is TXKYNFLYSAYZQE-SFTDATJTSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-26-17-4-5-18(16(10-17)13-25)15-9-14-3-2-8-24-21-6-7-23-12-20(21)19(11-15)22(14)24/h4-5,9-11,13,20-21,23H,2-3,6-8,12H2,1H3/t20-,21-/m0/s1.
What are the key properties of 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde?
2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde has a molecular weight of 348.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde is sourced from PubChem (CID 87832988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).