(5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine

C54H65N3O2 — CID 163891675

IUPAC(5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine
SMILESCC1CC(N(C2C=CC=CN2)C2CCC=C3C2O[C@@H]2C=CC=CC32)C2CCC3C(C)C=C(N(C4=CC=CCC4)C4CCC=C5C6=C(C=CCC6)OCC54)[C@H]4CCC1=C2C34
InChIInChI=1S/C54H65N3O2/c1-33-30-47(56(35-14-4-3-5-15-35)45-20-12-18-38-39-16-6-8-22-49(39)58-32-44(38)45)42-27-25-37-34(2)31-48(43-28-26-36(33)52(42)53(37)43)57(51-24-10-11-29-55-51)46-21-13-19-41-40-17-7-9-23-50(40)59-54(41)46/h3-4,7-11,14,17-19,22-24,29-30,33-34,36,40,42-46,48,50-52,54-55H,5-6,12-13,15-16,20-21,25-28,31-32H2,1-2H3/t33?,34?,36?,40?,42-,43?,44?,45?,46?,48?,50-,51?,52?,54?/m1/s1
InChIKeyQCBFFNSWJZVGKR-PIWIPTKDSA-N
MW788.13 g/mol
LogP11.05
Rot. Bonds6

About (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine

(5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine (PubChem CID 163891675) has the molecular formula C54H65N3O2 and a molecular weight of 788.13 g/mol. Its IUPAC name is (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine.

Molecular Properties

Compound Name(5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine
PubChem CID163891675
Molecular FormulaC54H65N3O2
Molecular Weight788.13 g/mol
Exact Mass787.51
IUPAC Name(5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine
SMILESCC1CC(N(C2C=CC=CN2)C2CCC=C3C2O[C@@H]2C=CC=CC32)C2CCC3C(C)C=C(N(C4=CC=CCC4)C4CCC=C5C6=C(C=CCC6)OCC54)[C@H]4CCC1=C2C34
InChIInChI=1S/C54H65N3O2/c1-33-30-47(56(35-14-4-3-5-15-35)45-20-12-18-38-39-16-6-8-22-49(39)58-32-44(38)45)42-27-25-37-34(2)31-48(43-28-26-36(33)52(42)53(37)43)57(51-24-10-11-29-55-51)46-21-13-19-41-40-17-7-9-23-50(40)59-54(41)46/h3-4,7-11,14,17-19,22-24,29-30,33-34,36,40,42-46,48,50-52,54-55H,5-6,12-13,15-16,20-21,25-28,31-32H2,1-2H3/t33?,34?,36?,40?,42-,43?,44?,45?,46?,48?,50-,51?,52?,54?/m1/s1
InChIKeyQCBFFNSWJZVGKR-PIWIPTKDSA-N
XLogP11.05
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.13
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine?
The IUPAC name of (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine (CID 163891675) is (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine.
What is the SMILES notation for (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine?
The canonical SMILES for (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine is CC1CC(N(C2C=CC=CN2)C2CCC=C3C2O[C@@H]2C=CC=CC32)C2CCC3C(C)C=C(N(C4=CC=CCC4)C4CCC=C5C6=C(C=CCC6)OCC54)[C@H]4CCC1=C2C34.
What is the InChIKey of (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine?
The InChIKey is QCBFFNSWJZVGKR-PIWIPTKDSA-N. The full InChI is InChI=1S/C54H65N3O2/c1-33-30-47(56(35-14-4-3-5-15-35)45-20-12-18-38-39-16-6-8-22-49(39)58-32-44(38)45)42-27-25-37-34(2)31-48(43-28-26-36(33)52(42)53(37)43)57(51-24-10-11-29-55-51)46-21-13-19-41-40-17-7-9-23-50(40)59-54(41)46/h3-4,7-11,14,17-19,22-24,29-30,33-34,36,40,42-46,48,50-52,54-55H,5-6,12-13,15-16,20-21,25-28,31-32H2,1-2H3/t33?,34?,36?,40?,42-,43?,44?,45?,46?,48?,50-,51?,52?,54?/m1/s1.
What are the key properties of (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine?
(5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine has a molecular weight of 788.13 g/mol, XLogP of 11.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-1-N-[(5aR)-2,3,4,4a,5a,9a-hexahydrodibenzofuran-4-yl]-6-N-(2,6,6a,7,8,9-hexahydro-1H-benzo[c]chromen-7-yl)-6-N-cyclohexa-1,3-dien-1-yl-1-N-(1,2-dihydropyridin-2-yl)-3,8-dimethyl-1,2,3,4,5,5a,8,8a,9,10,10a,10c-dodecahydropyrene-1,6-diamine is sourced from PubChem (CID 163891675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).