2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde

C22H25N3O3 — CID 22591271

IUPAC2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde
SMILESCOc1ccc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cc1C=O
InChIInChI=1S/C22H25N3O3/c1-27-21-3-2-16(8-14(21)12-26)24-17-9-15-13-28-7-6-25-20-4-5-23-11-19(20)18(10-17)22(15)25/h2-3,8-10,12,19-20,23-24H,4-7,11,13H2,1H3
InChIKeyLBQCAKSFSIKDBC-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.05
Rot. Bonds4

About 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde

2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde (PubChem CID 22591271) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde.

Molecular Properties

Compound Name2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde
PubChem CID22591271
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde
SMILESCOc1ccc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cc1C=O
InChIInChI=1S/C22H25N3O3/c1-27-21-3-2-16(8-14(21)12-26)24-17-9-15-13-28-7-6-25-20-4-5-23-11-19(20)18(10-17)22(15)25/h2-3,8-10,12,19-20,23-24H,4-7,11,13H2,1H3
InChIKeyLBQCAKSFSIKDBC-UHFFFAOYSA-N
XLogP3.05
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde?
The IUPAC name of 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde (CID 22591271) is 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde.
What is the SMILES notation for 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde?
The canonical SMILES for 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde is COc1ccc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cc1C=O.
What is the InChIKey of 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde?
The InChIKey is LBQCAKSFSIKDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-21-3-2-16(8-14(21)12-26)24-17-9-15-13-28-7-6-25-20-4-5-23-11-19(20)18(10-17)22(15)25/h2-3,8-10,12,19-20,23-24H,4-7,11,13H2,1H3.
What are the key properties of 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde?
2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde has a molecular weight of 379.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-ylamino)benzaldehyde is sourced from PubChem (CID 22591271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).