3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile

C26H29N5O2 — CID 171797824

IUPAC3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
SMILESCOC[C@@H]1CN(C(=O)C2=CN=CC(N)C2)CCN1C(c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C26H29N5O2/c1-33-18-24-17-30(26(32)22-13-23(28)16-29-15-22)10-11-31(24)25(20-7-3-2-4-8-20)21-9-5-6-19(12-21)14-27/h2-9,12,15-16,23-25H,10-11,13,17-18,28H2,1H3/t23?,24-,25?/m0/s1
InChIKeyJPFCENNKIIGAJH-BQCMWAFGSA-N
MW443.55 g/mol
LogP2.49
Rot. Bonds6

About 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile

3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile (PubChem CID 171797824) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
PubChem CID171797824
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
SMILESCOC[C@@H]1CN(C(=O)C2=CN=CC(N)C2)CCN1C(c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C26H29N5O2/c1-33-18-24-17-30(26(32)22-13-23(28)16-29-15-22)10-11-31(24)25(20-7-3-2-4-8-20)21-9-5-6-19(12-21)14-27/h2-9,12,15-16,23-25H,10-11,13,17-18,28H2,1H3/t23?,24-,25?/m0/s1
InChIKeyJPFCENNKIIGAJH-BQCMWAFGSA-N
XLogP2.49
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
CID 171797707
3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
CID 171797520
3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 46099707
3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
CID 174340896
(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate
CID 10018902
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
CID 178079658
tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
N-[2-[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]ethyl]acetamide
CID 174333147
ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
CID 178079940
benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate
CID 118047052
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The IUPAC name of 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile (CID 171797824) is 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile.
What is the SMILES notation for 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The canonical SMILES for 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile is COC[C@@H]1CN(C(=O)C2=CN=CC(N)C2)CCN1C(c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The InChIKey is JPFCENNKIIGAJH-BQCMWAFGSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-33-18-24-17-30(26(32)22-13-23(28)16-29-15-22)10-11-31(24)25(20-7-3-2-4-8-20)21-9-5-6-19(12-21)14-27/h2-9,12,15-16,23-25H,10-11,13,17-18,28H2,1H3/t23?,24-,25?/m0/s1.
What are the key properties of 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile has a molecular weight of 443.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[(2S)-4-(3-amino-3,4-dihydropyridine-5-carbonyl)-2-(methoxymethyl)piperazin-1-yl]-phenylmethyl]benzonitrile is sourced from PubChem (CID 171797824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).