6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C29H32N2O4 — CID 59469715

IUPAC6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CC[C@@H](C)[C@H](C)C2)C4=O)CC1
InChIInChI=1S/C29H32N2O4/c1-15-4-7-18(8-5-15)30-26(32)20-10-12-22-25-23(13-11-21(24(20)25)27(30)33)29(35)31(28(22)34)19-9-6-16(2)17(3)14-19/h10-13,15-19H,4-9,14H2,1-3H3/t15?,16-,17-,18?,19?/m1/s1
InChIKeyCNXPYJLVDUNFRG-PXWOONSHSA-N
MW472.59 g/mol
LogP5.44
Rot. Bonds2

About 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 59469715) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID59469715
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CC[C@@H](C)[C@H](C)C2)C4=O)CC1
InChIInChI=1S/C29H32N2O4/c1-15-4-7-18(8-5-15)30-26(32)20-10-12-22-25-23(13-11-21(24(20)25)27(30)33)29(35)31(28(22)34)19-9-6-16(2)17(3)14-19/h10-13,15-19H,4-9,14H2,1-3H3/t15?,16-,17-,18?,19?/m1/s1
InChIKeyCNXPYJLVDUNFRG-PXWOONSHSA-N
XLogP5.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 59469715) is 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CC[C@@H](C)[C@H](C)C2)C4=O)CC1.
What is the InChIKey of 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is CNXPYJLVDUNFRG-PXWOONSHSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-15-4-7-18(8-5-15)30-26(32)20-10-12-22-25-23(13-11-21(24(20)25)27(30)33)29(35)31(28(22)34)19-9-6-16(2)17(3)14-19/h10-13,15-19H,4-9,14H2,1-3H3/t15?,16-,17-,18?,19?/m1/s1.
What are the key properties of 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 472.59 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-3,4-dimethylcyclohexyl]-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 59469715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).