6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C26H26N4O — CID 123835921

IUPAC6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)CC[C@@H](N1CCN(C3CCc4cc(C#N)ccc4C3)CC1=O)C2
InChIInChI=1S/C26H26N4O/c1-28-23-7-4-22-15-25(9-6-20(22)13-23)30-11-10-29(17-26(30)31)24-8-5-19-12-18(16-27)2-3-21(19)14-24/h2-4,7,12-13,24-25H,5-6,8-11,14-15,17H2/t24?,25-/m1/s1
InChIKeySOOMPIDVPJIAKV-WUBHUQEYSA-N
MW410.52 g/mol
LogP3.67
Rot. Bonds2

About 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 123835921) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID123835921
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)CC[C@@H](N1CCN(C3CCc4cc(C#N)ccc4C3)CC1=O)C2
InChIInChI=1S/C26H26N4O/c1-28-23-7-4-22-15-25(9-6-20(22)13-23)30-11-10-29(17-26(30)31)24-8-5-19-12-18(16-27)2-3-21(19)14-24/h2-4,7,12-13,24-25H,5-6,8-11,14-15,17H2/t24?,25-/m1/s1
InChIKeySOOMPIDVPJIAKV-WUBHUQEYSA-N
XLogP3.67
TPSA51.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 123835921) is 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is [C-]#[N+]c1ccc2c(c1)CC[C@@H](N1CCN(C3CCc4cc(C#N)ccc4C3)CC1=O)C2.
What is the InChIKey of 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is SOOMPIDVPJIAKV-WUBHUQEYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-28-23-7-4-22-15-25(9-6-20(22)13-23)30-11-10-29(17-26(30)31)24-8-5-19-12-18(16-27)2-3-21(19)14-24/h2-4,7,12-13,24-25H,5-6,8-11,14-15,17H2/t24?,25-/m1/s1.
What are the key properties of 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 410.52 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxopiperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 123835921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).