(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C26H32N2O4 — CID 18389642

IUPAC(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1[C@@H]2[C@H]3C=CC(C4[C@H]3[C@H]3C(=O)N(C5CCCCC5)C(=O)[C@@H]43)[C@@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C26H32N2O4/c29-23-19-15-11-12-16(20(19)24(30)27(23)13-7-3-1-4-8-13)18-17(15)21-22(18)26(32)28(25(21)31)14-9-5-2-6-10-14/h11-22H,1-10H2/t15-,16?,17-,18?,19+,20-,21+,22-/m0/s1
InChIKeyKSOCXRSCFJVURG-HTIXIGKZSA-N
MW436.55 g/mol
LogP2.92
Rot. Bonds2

About (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 18389642) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID18389642
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESO=C1[C@@H]2[C@H]3C=CC(C4[C@H]3[C@H]3C(=O)N(C5CCCCC5)C(=O)[C@@H]43)[C@@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C26H32N2O4/c29-23-19-15-11-12-16(20(19)24(30)27(23)13-7-3-1-4-8-13)18-17(15)21-22(18)26(32)28(25(21)31)14-9-5-2-6-10-14/h11-22H,1-10H2/t15-,16?,17-,18?,19+,20-,21+,22-/m0/s1
InChIKeyKSOCXRSCFJVURG-HTIXIGKZSA-N
XLogP2.92
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.92
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 (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 18389642) is (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is O=C1[C@@H]2[C@H]3C=CC(C4[C@H]3[C@H]3C(=O)N(C5CCCCC5)C(=O)[C@@H]43)[C@@H]2C(=O)N1C1CCCCC1.
What is the InChIKey of (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is KSOCXRSCFJVURG-HTIXIGKZSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-23-19-15-11-12-16(20(19)24(30)27(23)13-7-3-1-4-8-13)18-17(15)21-22(18)26(32)28(25(21)31)14-9-5-2-6-10-14/h11-22H,1-10H2/t15-,16?,17-,18?,19+,20-,21+,22-/m0/s1.
What are the key properties of (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 436.55 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 18389642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).