(20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene

C28H28N2O3 — CID 53388822

IUPAC(20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CN(c2ccccc2)CN1C3
InChIInChI=1S/C28H28N2O3/c1-31-20-9-10-21-23(12-20)25-14-28(33-3)27(32-2)13-24(25)22-11-19-15-29(17-30(19)16-26(21)22)18-7-5-4-6-8-18/h4-10,12-14,19H,11,15-17H2,1-3H3/t19-/m0/s1
InChIKeyRDNXZSXVOLGHMP-IBGZPJMESA-N
MW440.54 g/mol
LogP5.22
Rot. Bonds4

About (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene

(20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 53388822) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name(20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID53388822
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name(20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CN(c2ccccc2)CN1C3
InChIInChI=1S/C28H28N2O3/c1-31-20-9-10-21-23(12-20)25-14-28(33-3)27(32-2)13-24(25)22-11-19-15-29(17-30(19)16-26(21)22)18-7-5-4-6-8-18/h4-10,12-14,19H,11,15-17H2,1-3H3/t19-/m0/s1
InChIKeyRDNXZSXVOLGHMP-IBGZPJMESA-N
XLogP5.22
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-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 (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene (CID 53388822) is (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CN(c2ccccc2)CN1C3.
What is the InChIKey of (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is RDNXZSXVOLGHMP-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N2O3/c1-31-20-9-10-21-23(12-20)25-14-28(33-3)27(32-2)13-24(25)22-11-19-15-29(17-30(19)16-26(21)22)18-7-5-4-6-8-18/h4-10,12-14,19H,11,15-17H2,1-3H3/t19-/m0/s1.
What are the key properties of (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene?
(20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 440.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (20S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 53388822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).