[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate

C28H29N3O3 — CID 118753636

IUPAC[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC2=CCC([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)C=C2)c(C)c1
InChIInChI=1S/C28H29N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-6,8-14,16,21,26H,7,15,17,29H2,1-2H3,(H,31,32)/t21?,26-/m1/s1
InChIKeyAPPRZRMVUBRYNF-ZTDHTWSHSA-N
MW455.56 g/mol
LogP4.72
Rot. Bonds7

About [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate

[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate (PubChem CID 118753636) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate
PubChem CID118753636
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC2=CCC([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)C=C2)c(C)c1
InChIInChI=1S/C28H29N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-6,8-14,16,21,26H,7,15,17,29H2,1-2H3,(H,31,32)/t21?,26-/m1/s1
InChIKeyAPPRZRMVUBRYNF-ZTDHTWSHSA-N
XLogP4.72
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate?
The IUPAC name of [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate (CID 118753636) is [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate.
What is the SMILES notation for [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate?
The canonical SMILES for [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC2=CCC([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)C=C2)c(C)c1.
What is the InChIKey of [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate?
The InChIKey is APPRZRMVUBRYNF-ZTDHTWSHSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-6,8-14,16,21,26H,7,15,17,29H2,1-2H3,(H,31,32)/t21?,26-/m1/s1.
What are the key properties of [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate?
[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate has a molecular weight of 455.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]cyclohexa-1,5-dien-1-yl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 118753636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).