2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile

C42H27N3O3 — CID 126155814

IUPAC2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESN#Cc1c(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C42H27N3O3/c43-24-31-34(26-14-4-1-5-15-26)38(27-16-6-2-7-17-27)48-39(31)44-25-42-32-22-12-10-20-29(32)35(30-21-11-13-23-33(30)42)36-37(42)41(47)45(40(36)46)28-18-8-3-9-19-28/h1-23,25,35-37H/t35?,36-,37-,42?/m1/s1
InChIKeyJDPKRZXIBUKCQK-QOIODDNWSA-N
MW621.70 g/mol
LogP8.44
Rot. Bonds5

About 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile

2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 126155814) has the molecular formula C42H27N3O3 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID126155814
Molecular FormulaC42H27N3O3
Molecular Weight621.70 g/mol
Exact Mass621.21
IUPAC Name2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESN#Cc1c(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C42H27N3O3/c43-24-31-34(26-14-4-1-5-15-26)38(27-16-6-2-7-17-27)48-39(31)44-25-42-32-22-12-10-20-29(32)35(30-21-11-13-23-33(30)42)36-37(42)41(47)45(40(36)46)28-18-8-3-9-19-28/h1-23,25,35-37H/t35?,36-,37-,42?/m1/s1
InChIKeyJDPKRZXIBUKCQK-QOIODDNWSA-N
XLogP8.44
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 126155814) is 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile is N#Cc1c(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is JDPKRZXIBUKCQK-QOIODDNWSA-N. The full InChI is InChI=1S/C42H27N3O3/c43-24-31-34(26-14-4-1-5-15-26)38(27-16-6-2-7-17-27)48-39(31)44-25-42-32-22-12-10-20-29(32)35(30-21-11-13-23-33(30)42)36-37(42)41(47)45(40(36)46)28-18-8-3-9-19-28/h1-23,25,35-37H/t35?,36-,37-,42?/m1/s1.
What are the key properties of 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 621.70 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(15S,19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 126155814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).