(1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

C42H30N2O4 — CID 98050390

IUPAC(1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESO=C1[C@@H]2[C@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]5[C@H]43)[C@H]2C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C42H30N2O4/c45-39-33-22-32(25-10-2-1-3-11-25)34-30-18-19-31(35(34)38(33)42(48)43(39)28-16-14-23-8-4-6-12-26(23)20-28)37-36(30)40(46)44(41(37)47)29-17-15-24-9-5-7-13-27(24)21-29/h1-21,30-31,33,35-38H,22H2/t30-,31+,33-,35+,36-,37-,38+/m1/s1
InChIKeyDNXGTQXYMRVZKP-QLTAPKTMSA-N
MW626.71 g/mol
LogP7.19
Rot. Bonds3

About (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

(1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (PubChem CID 98050390) has the molecular formula C42H30N2O4 and a molecular weight of 626.71 g/mol. Its IUPAC name is (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.

Molecular Properties

Compound Name(1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
PubChem CID98050390
Molecular FormulaC42H30N2O4
Molecular Weight626.71 g/mol
Exact Mass626.22
IUPAC Name(1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESO=C1[C@@H]2[C@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]5[C@H]43)[C@H]2C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C42H30N2O4/c45-39-33-22-32(25-10-2-1-3-11-25)34-30-18-19-31(35(34)38(33)42(48)43(39)28-16-14-23-8-4-6-12-26(23)20-28)37-36(30)40(46)44(41(37)47)29-17-15-24-9-5-7-13-27(24)21-29/h1-21,30-31,33,35-38H,22H2/t30-,31+,33-,35+,36-,37-,38+/m1/s1
InChIKeyDNXGTQXYMRVZKP-QLTAPKTMSA-N
XLogP7.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The IUPAC name of (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (CID 98050390) is (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.
What is the SMILES notation for (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The canonical SMILES for (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is O=C1[C@@H]2[C@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6ccc7ccccc7c6)C(=O)[C@@H]5[C@H]43)[C@H]2C(=O)N1c1ccc2ccccc2c1.
What is the InChIKey of (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The InChIKey is DNXGTQXYMRVZKP-QLTAPKTMSA-N. The full InChI is InChI=1S/C42H30N2O4/c45-39-33-22-32(25-10-2-1-3-11-25)34-30-18-19-31(35(34)38(33)42(48)43(39)28-16-14-23-8-4-6-12-26(23)20-28)37-36(30)40(46)44(41(37)47)29-17-15-24-9-5-7-13-27(24)21-29/h1-21,30-31,33,35-38H,22H2/t30-,31+,33-,35+,36-,37-,38+/m1/s1.
What are the key properties of (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
(1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone has a molecular weight of 626.71 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is sourced from PubChem (CID 98050390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).