4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C27H25N5O — CID 11091386

IUPAC4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C27H25N5O/c28-14-20-8-10-21(11-9-20)17-32-19-29-15-24(32)16-30-23-12-13-31(18-23)27(33)26-7-3-5-22-4-1-2-6-25(22)26/h1-11,15,19,23,30H,12-13,16-18H2/t23-/m0/s1
InChIKeyDIDRALNGAJEZDV-QHCPKHFHSA-N
MW435.53 g/mol
LogP3.96
Rot. Bonds6

About 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11091386) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11091386
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C27H25N5O/c28-14-20-8-10-21(11-9-20)17-32-19-29-15-24(32)16-30-23-12-13-31(18-23)27(33)26-7-3-5-22-4-1-2-6-25(22)26/h1-11,15,19,23,30H,12-13,16-18H2/t23-/m0/s1
InChIKeyDIDRALNGAJEZDV-QHCPKHFHSA-N
XLogP3.96
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11091386) is 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DIDRALNGAJEZDV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25N5O/c28-14-20-8-10-21(11-9-20)17-32-19-29-15-24(32)16-30-23-12-13-31(18-23)27(33)26-7-3-5-22-4-1-2-6-25(22)26/h1-11,15,19,23,30H,12-13,16-18H2/t23-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 435.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11091386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).