(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione

C27H30N4O2 — CID 53466048

IUPAC(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C27H30N4O2/c28-25(27(33)31-18-23-7-3-4-8-24(23)19-31)16-26(32)30-13-11-29(12-14-30)17-20-9-10-21-5-1-2-6-22(21)15-20/h1-10,15,25H,11-14,16-19,28H2/t25-/m0/s1
InChIKeyLVWPNNDXOVQQIH-VWLOTQADSA-N
MW442.56 g/mol
LogP2.74
Rot. Bonds5

About (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 53466048) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione
PubChem CID53466048
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C27H30N4O2/c28-25(27(33)31-18-23-7-3-4-8-24(23)19-31)16-26(32)30-13-11-29(12-14-30)17-20-9-10-21-5-1-2-6-22(21)15-20/h1-10,15,25H,11-14,16-19,28H2/t25-/m0/s1
InChIKeyLVWPNNDXOVQQIH-VWLOTQADSA-N
XLogP2.74
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 53466121
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalene-2-carboxamide
CID 27671411
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-naphthalen-2-ylpropanamide
CID 75369026
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid
CID 56675277
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
CID 133065864
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
(2,6-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 1126126
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153
[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 780116
3-amino-4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanamide
CID 60938311
1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1357381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione (CID 53466048) is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione is N[C@@H](CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is LVWPNNDXOVQQIH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O2/c28-25(27(33)31-18-23-7-3-4-8-24(23)19-31)16-26(32)30-13-11-29(12-14-30)17-20-9-10-21-5-1-2-6-22(21)15-20/h1-10,15,25H,11-14,16-19,28H2/t25-/m0/s1.
What are the key properties of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione?
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 442.56 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 53466048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).