(1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene

C32H26N2 — CID 102184807

IUPAC(1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene
SMILESC1=C(c2ccccc2)c2ccccc2[C@@H](c2ccccc2)N2CCc3c([nH]c4ccccc34)[C@H]12
InChIInChI=1S/C32H26N2/c1-3-11-22(12-4-1)28-21-30-31-26(25-16-9-10-18-29(25)33-31)19-20-34(30)32(23-13-5-2-6-14-23)27-17-8-7-15-24(27)28/h1-18,21,30,32-33H,19-20H2/t30-,32+/m0/s1
InChIKeyKEVDMYMLZFJHTI-XDFJSJKPSA-N
MW438.57 g/mol
LogP7.30
Rot. Bonds2

About (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene

(1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene (PubChem CID 102184807) has the molecular formula C32H26N2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene.

Molecular Properties

Compound Name(1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene
PubChem CID102184807
Molecular FormulaC32H26N2
Molecular Weight438.57 g/mol
Exact Mass438.21
IUPAC Name(1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene
SMILESC1=C(c2ccccc2)c2ccccc2[C@@H](c2ccccc2)N2CCc3c([nH]c4ccccc34)[C@H]12
InChIInChI=1S/C32H26N2/c1-3-11-22(12-4-1)28-21-30-31-26(25-16-9-10-18-29(25)33-31)19-20-34(30)32(23-13-5-2-6-14-23)27-17-8-7-15-24(27)28/h1-18,21,30,32-33H,19-20H2/t30-,32+/m0/s1
InChIKeyKEVDMYMLZFJHTI-XDFJSJKPSA-N
XLogP7.30
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene with MolForge

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15-methyl-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-14-one
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Frequently Asked Questions

What is the IUPAC name of (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene?
The IUPAC name of (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene (CID 102184807) is (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene.
What is the SMILES notation for (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene?
The canonical SMILES for (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene is C1=C(c2ccccc2)c2ccccc2[C@@H](c2ccccc2)N2CCc3c([nH]c4ccccc34)[C@H]12.
What is the InChIKey of (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene?
The InChIKey is KEVDMYMLZFJHTI-XDFJSJKPSA-N. The full InChI is InChI=1S/C32H26N2/c1-3-11-22(12-4-1)28-21-30-31-26(25-16-9-10-18-29(25)33-31)19-20-34(30)32(23-13-5-2-6-14-23)27-17-8-7-15-24(27)28/h1-18,21,30,32-33H,19-20H2/t30-,32+/m0/s1.
What are the key properties of (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene?
(1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene has a molecular weight of 438.57 g/mol, XLogP of 7.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R)-14,21-diphenyl-3,13-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene is sourced from PubChem (CID 102184807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).