7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C40H28N4O4 — CID 164811877

IUPAC7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCCc1ccccc1)c64)C(=O)N(CCCc1ccccc1)C5=O
InChIInChI=1S/C40H28N4O4/c45-37-27-17-15-25-33-31(27)29(39(47)43(37)19-7-13-23-9-3-1-4-10-23)21-41-35(33)26-16-18-28-32-30(22-42-36(25)34(26)32)40(48)44(38(28)46)20-8-14-24-11-5-2-6-12-24/h1-6,9-12,15-18,21-22H,7-8,13-14,19-20H2
InChIKeyLIMIGXGVIFIZSC-UHFFFAOYSA-N
MW628.69 g/mol
LogP6.98
Rot. Bonds8

About 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 164811877) has the molecular formula C40H28N4O4 and a molecular weight of 628.69 g/mol. Its IUPAC name is 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID164811877
Molecular FormulaC40H28N4O4
Molecular Weight628.69 g/mol
Exact Mass628.21
IUPAC Name7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCCc1ccccc1)c64)C(=O)N(CCCc1ccccc1)C5=O
InChIInChI=1S/C40H28N4O4/c45-37-27-17-15-25-33-31(27)29(39(47)43(37)19-7-13-23-9-3-1-4-10-23)21-41-35(33)26-16-18-28-32-30(22-42-36(25)34(26)32)40(48)44(38(28)46)20-8-14-24-11-5-2-6-12-24/h1-6,9-12,15-18,21-22H,7-8,13-14,19-20H2
InChIKeyLIMIGXGVIFIZSC-UHFFFAOYSA-N
XLogP6.98
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 164811877) is 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCCc1ccccc1)c64)C(=O)N(CCCc1ccccc1)C5=O.
What is the InChIKey of 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is LIMIGXGVIFIZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O4/c45-37-27-17-15-25-33-31(27)29(39(47)43(37)19-7-13-23-9-3-1-4-10-23)21-41-35(33)26-16-18-28-32-30(22-42-36(25)34(26)32)40(48)44(38(28)46)20-8-14-24-11-5-2-6-12-24/h1-6,9-12,15-18,21-22H,7-8,13-14,19-20H2.
What are the key properties of 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 628.69 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(3-phenylpropyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 164811877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).