(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene

C29H30N2O3 — CID 53386926

IUPAC(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCN(c2ccccc2)CN1C3
InChIInChI=1S/C29H30N2O3/c1-32-21-9-10-22-24(14-21)26-16-29(34-3)28(33-2)15-25(26)23-13-20-11-12-30(18-31(20)17-27(22)23)19-7-5-4-6-8-19/h4-10,14-16,20H,11-13,17-18H2,1-3H3/t20-/m1/s1
InChIKeyJXJIRFNHRZYNGM-HXUWFJFHSA-N
MW454.57 g/mol
LogP5.61
Rot. Bonds4

About (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene

(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 53386926) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID53386926
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCN(c2ccccc2)CN1C3
InChIInChI=1S/C29H30N2O3/c1-32-21-9-10-22-24(14-21)26-16-29(34-3)28(33-2)15-25(26)23-13-20-11-12-30(18-31(20)17-27(22)23)19-7-5-4-6-8-19/h4-10,14-16,20H,11-13,17-18H2,1-3H3/t20-/m1/s1
InChIKeyJXJIRFNHRZYNGM-HXUWFJFHSA-N
XLogP5.61
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene (CID 53386926) is (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCN(c2ccccc2)CN1C3.
What is the InChIKey of (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is JXJIRFNHRZYNGM-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-32-21-9-10-22-24(14-21)26-16-29(34-3)28(33-2)15-25(26)23-13-20-11-12-30(18-31(20)17-27(22)23)19-7-5-4-6-8-19/h4-10,14-16,20H,11-13,17-18H2,1-3H3/t20-/m1/s1.
What are the key properties of (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene?
(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 454.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 53386926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).