9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline

C37H42N4 — CID 174354347

IUPAC9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline
SMILESC1=CC2NC([C@H]3C=CCC(C4=C[C@H](C5=NC6C7=C(C=CCN7)C=CC6C=C5)CC=C4)N=C3)=C3CCCCC3C2CC1
InChIInChI=1S/C37H42N4/c1-2-14-31-29(12-1)30-13-3-4-15-34(30)41-35(31)28-10-6-16-32(39-23-28)26-8-5-9-27(22-26)33-20-19-25-18-17-24-11-7-21-38-36(24)37(25)40-33/h4-8,10-11,15,17-20,22-23,25,27-30,32,34,37-38,41H,1-3,9,12-14,16,21H2/t25?,27-,28+,29?,30?,32?,34?,37?/m1/s1
InChIKeyGOQCMLPMYKLQSX-JUVGZEGOSA-N
MW542.77 g/mol
LogP6.87
Rot. Bonds3

About 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline

9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline (PubChem CID 174354347) has the molecular formula C37H42N4 and a molecular weight of 542.77 g/mol. Its IUPAC name is 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline.

Molecular Properties

Compound Name9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline
PubChem CID174354347
Molecular FormulaC37H42N4
Molecular Weight542.77 g/mol
Exact Mass542.34
IUPAC Name9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline
SMILESC1=CC2NC([C@H]3C=CCC(C4=C[C@H](C5=NC6C7=C(C=CCN7)C=CC6C=C5)CC=C4)N=C3)=C3CCCCC3C2CC1
InChIInChI=1S/C37H42N4/c1-2-14-31-29(12-1)30-13-3-4-15-34(30)41-35(31)28-10-6-16-32(39-23-28)26-8-5-9-27(22-26)33-20-19-25-18-17-24-11-7-21-38-36(24)37(25)40-33/h4-8,10-11,15,17-20,22-23,25,27-30,32,34,37-38,41H,1-3,9,12-14,16,21H2/t25?,27-,28+,29?,30?,32?,34?,37?/m1/s1
InChIKeyGOQCMLPMYKLQSX-JUVGZEGOSA-N
XLogP6.87
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline?
The IUPAC name of 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline (CID 174354347) is 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline.
What is the SMILES notation for 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline?
The canonical SMILES for 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline is C1=CC2NC([C@H]3C=CCC(C4=C[C@H](C5=NC6C7=C(C=CCN7)C=CC6C=C5)CC=C4)N=C3)=C3CCCCC3C2CC1.
What is the InChIKey of 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline?
The InChIKey is GOQCMLPMYKLQSX-JUVGZEGOSA-N. The full InChI is InChI=1S/C37H42N4/c1-2-14-31-29(12-1)30-13-3-4-15-34(30)41-35(31)28-10-6-16-32(39-23-28)26-8-5-9-27(22-26)33-20-19-25-18-17-24-11-7-21-38-36(24)37(25)40-33/h4-8,10-11,15,17-20,22-23,25,27-30,32,34,37-38,41H,1-3,9,12-14,16,21H2/t25?,27-,28+,29?,30?,32?,34?,37?/m1/s1.
What are the key properties of 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline?
9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline has a molecular weight of 542.77 g/mol, XLogP of 6.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-3-[(6R)-6-(1,2,4a,5,7,8,9,10,10a,10b-decahydrophenanthridin-6-yl)-3,6-dihydro-2H-azepin-2-yl]cyclohexa-2,4-dien-1-yl]-1,2,6a,10a-tetrahydro-1,10-phenanthroline is sourced from PubChem (CID 174354347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).