3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene

C33H26N4O2 — CID 164613849

IUPAC3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene
SMILESCOc1cccc(C2=NN(C)c3c(c4nc5ccccc5nc4c4ccccc34)C2c2cccc(OC)c2)c1
InChIInChI=1S/C33H26N4O2/c1-37-33-25-15-5-4-14-24(25)31-32(35-27-17-7-6-16-26(27)34-31)29(33)28(20-10-8-12-22(18-20)38-2)30(36-37)21-11-9-13-23(19-21)39-3/h4-19,28H,1-3H3
InChIKeyXPXDHZHVLHOKKC-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.94
Rot. Bonds4

About 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene

3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene (PubChem CID 164613849) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene
PubChem CID164613849
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Name3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene
SMILESCOc1cccc(C2=NN(C)c3c(c4nc5ccccc5nc4c4ccccc34)C2c2cccc(OC)c2)c1
InChIInChI=1S/C33H26N4O2/c1-37-33-25-15-5-4-14-24(25)31-32(35-27-17-7-6-16-26(27)34-31)29(33)28(20-10-8-12-22(18-20)38-2)30(36-37)21-11-9-13-23(19-21)39-3/h4-19,28H,1-3H3
InChIKeyXPXDHZHVLHOKKC-UHFFFAOYSA-N
XLogP6.94
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene?
The IUPAC name of 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene (CID 164613849) is 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene.
What is the SMILES notation for 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene?
The canonical SMILES for 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene is COc1cccc(C2=NN(C)c3c(c4nc5ccccc5nc4c4ccccc34)C2c2cccc(OC)c2)c1.
What is the InChIKey of 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene?
The InChIKey is XPXDHZHVLHOKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2/c1-37-33-25-15-5-4-14-24(25)31-32(35-27-17-7-6-16-26(27)34-31)29(33)28(20-10-8-12-22(18-20)38-2)30(36-37)21-11-9-13-23(19-21)39-3/h4-19,28H,1-3H3.
What are the key properties of 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene?
3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene has a molecular weight of 510.60 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene is sourced from PubChem (CID 164613849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).