5-methoxy-2,3,12,13,22,24-hexahydroporphyrin

C21H20N4O — CID 67492019

IUPAC5-methoxy-2,3,12,13,22,24-hexahydroporphyrin
SMILESCOc1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C21H20N4O/c1-26-21-19-8-6-17(24-19)11-15-4-2-13(22-15)10-14-3-5-16(23-14)12-18-7-9-20(21)25-18/h2,4,7,9-12,22,25H,3,5-6,8H2,1H3/b13-10-,14-10-,15-11-,16-12-,17-11-,18-12-,21-19+,21-20+
InChIKeyWAZMKTOGUWALNV-YJHYENFXSA-N
MW344.42 g/mol
LogP3.89
Rot. Bonds1

About 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin

5-methoxy-2,3,12,13,22,24-hexahydroporphyrin (PubChem CID 67492019) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin.

Molecular Properties

Compound Name5-methoxy-2,3,12,13,22,24-hexahydroporphyrin
PubChem CID67492019
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name5-methoxy-2,3,12,13,22,24-hexahydroporphyrin
SMILESCOc1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C21H20N4O/c1-26-21-19-8-6-17(24-19)11-15-4-2-13(22-15)10-14-3-5-16(23-14)12-18-7-9-20(21)25-18/h2,4,7,9-12,22,25H,3,5-6,8H2,1H3/b13-10-,14-10-,15-11-,16-12-,17-11-,18-12-,21-19+,21-20+
InChIKeyWAZMKTOGUWALNV-YJHYENFXSA-N
XLogP3.89
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin?
The IUPAC name of 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin (CID 67492019) is 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin.
What is the SMILES notation for 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin?
The canonical SMILES for 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin is COc1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2.
What is the InChIKey of 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin?
The InChIKey is WAZMKTOGUWALNV-YJHYENFXSA-N. The full InChI is InChI=1S/C21H20N4O/c1-26-21-19-8-6-17(24-19)11-15-4-2-13(22-15)10-14-3-5-16(23-14)12-18-7-9-20(21)25-18/h2,4,7,9-12,22,25H,3,5-6,8H2,1H3/b13-10-,14-10-,15-11-,16-12-,17-11-,18-12-,21-19+,21-20+.
What are the key properties of 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin?
5-methoxy-2,3,12,13,22,24-hexahydroporphyrin has a molecular weight of 344.42 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3,12,13,22,24-hexahydroporphyrin is sourced from PubChem (CID 67492019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).