4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile

C24H22N4 — CID 143284428

IUPAC4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile
SMILESC#Cc1cncc(CN2CCCCCN2c2ccc(C#N)c3ccccc23)c1
InChIInChI=1S/C24H22N4/c1-2-19-14-20(17-26-16-19)18-27-12-6-3-7-13-28(27)24-11-10-21(15-25)22-8-4-5-9-23(22)24/h1,4-5,8-11,14,16-17H,3,6-7,12-13,18H2
InChIKeyPLLZRFACHZYJDL-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.50
Rot. Bonds3

About 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile

4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile (PubChem CID 143284428) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile
PubChem CID143284428
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile
SMILESC#Cc1cncc(CN2CCCCCN2c2ccc(C#N)c3ccccc23)c1
InChIInChI=1S/C24H22N4/c1-2-19-14-20(17-26-16-19)18-27-12-6-3-7-13-28(27)24-11-10-21(15-25)22-8-4-5-9-23(22)24/h1,4-5,8-11,14,16-17H,3,6-7,12-13,18H2
InChIKeyPLLZRFACHZYJDL-UHFFFAOYSA-N
XLogP4.50
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3-bromo-4-pyridinyl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11661437
4-[2-[(4-methoxyphenyl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11559501
4-[2-(pyridin-2-ylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
CID 11529980
4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile
CID 143284394
4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
CID 11559047
4-[2-[(5-methyl-1H-imidazol-4-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11716955
4-[2-[(Z)-2,3-diaminoprop-2-enyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 143284429
4-[2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11552230
4-[2-[2-(2-fluoro-3-methylphenyl)acetyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 143284425
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048
4-[2-(methoxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
CID 69020003
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile (CID 143284428) is 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile is C#Cc1cncc(CN2CCCCCN2c2ccc(C#N)c3ccccc23)c1.
What is the InChIKey of 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile?
The InChIKey is PLLZRFACHZYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4/c1-2-19-14-20(17-26-16-19)18-27-12-6-3-7-13-28(27)24-11-10-21(15-25)22-8-4-5-9-23(22)24/h1,4-5,8-11,14,16-17H,3,6-7,12-13,18H2.
What are the key properties of 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile?
4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 143284428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).