7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone

C39H42N4O5 — CID 102596054

IUPAC7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone
SMILESO=C1CCCCCCCCC(=O)Nc2ccc(cc2)CNC(=O)c2cc(OCc3ccccc3)cc(c2)C(=O)NCc2ccc(cc2)N1
InChIInChI=1S/C39H42N4O5/c44-36-12-8-3-1-2-4-9-13-37(45)43-34-20-16-29(17-21-34)26-41-39(47)32-22-31(23-35(24-32)48-27-30-10-6-5-7-11-30)38(46)40-25-28-14-18-33(42-36)19-15-28/h5-7,10-11,14-24H,1-4,8-9,12-13,25-27H2,(H,40,46)(H,41,47)(H,42,44)(H,43,45)
InChIKeyKSMLRSWLNCIGQJ-UHFFFAOYSA-N
MW646.79 g/mol
LogP7.14
Rot. Bonds3

About 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone

7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone (PubChem CID 102596054) has the molecular formula C39H42N4O5 and a molecular weight of 646.79 g/mol. Its IUPAC name is 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone.

Molecular Properties

Compound Name7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone
PubChem CID102596054
Molecular FormulaC39H42N4O5
Molecular Weight646.79 g/mol
Exact Mass646.32
IUPAC Name7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone
SMILESO=C1CCCCCCCCC(=O)Nc2ccc(cc2)CNC(=O)c2cc(OCc3ccccc3)cc(c2)C(=O)NCc2ccc(cc2)N1
InChIInChI=1S/C39H42N4O5/c44-36-12-8-3-1-2-4-9-13-37(45)43-34-20-16-29(17-21-34)26-41-39(47)32-22-31(23-35(24-32)48-27-30-10-6-5-7-11-30)38(46)40-25-28-14-18-33(42-36)19-15-28/h5-7,10-11,14-24H,1-4,8-9,12-13,25-27H2,(H,40,46)(H,41,47)(H,42,44)(H,43,45)
InChIKeyKSMLRSWLNCIGQJ-UHFFFAOYSA-N
XLogP7.14
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone?
The IUPAC name of 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone (CID 102596054) is 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone.
What is the SMILES notation for 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone?
The canonical SMILES for 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone is O=C1CCCCCCCCC(=O)Nc2ccc(cc2)CNC(=O)c2cc(OCc3ccccc3)cc(c2)C(=O)NCc2ccc(cc2)N1.
What is the InChIKey of 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone?
The InChIKey is KSMLRSWLNCIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O5/c44-36-12-8-3-1-2-4-9-13-37(45)43-34-20-16-29(17-21-34)26-41-39(47)32-22-31(23-35(24-32)48-27-30-10-6-5-7-11-30)38(46)40-25-28-14-18-33(42-36)19-15-28/h5-7,10-11,14-24H,1-4,8-9,12-13,25-27H2,(H,40,46)(H,41,47)(H,42,44)(H,43,45).
What are the key properties of 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone?
7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone has a molecular weight of 646.79 g/mol, XLogP of 7.14, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylmethoxy-3,11,17,28-tetrazatetracyclo[27.2.2.213,16.15,9]hexatriaconta-1(32),5(36),6,8,13,15,29(33),30,34-nonaene-4,10,18,27-tetrone is sourced from PubChem (CID 102596054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).