methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate

About methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 157268767) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
PubChem CID	157268767
Molecular Formula	C31H41N7O5
Molecular Weight	591.71 g/mol
Exact Mass	591.32
IUPAC Name	methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
SMILES	COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3ncnc(CCC4CCCCC4)c3[nH]2)c1=O
InChI	InChI=1S/C31H41N7O5/c1-37(2)27(40)14-8-7-13-23(34-31(42)43-3)25(39)18-22-12-9-17-38(30(22)41)19-26-35-28-24(32-20-33-29(28)36-26)16-15-21-10-5-4-6-11-21/h8-9,12,14,17,20-21,23H,4-7,10-11,13,15-16,18-19H2,1-3H3,(H,34,42)(H,32,33,35,36)/b14-8+/t23-/m0/s1
InChIKey	AYHIBXUWQSEQPX-QSUDNNBSSA-N
XLogP	3.34
TPSA	152.17 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?

The IUPAC name of methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate (CID 157268767) is methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3ncnc(CCC4CCCCC4)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?

The InChIKey is AYHIBXUWQSEQPX-QSUDNNBSSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-37(2)27(40)14-8-7-13-23(34-31(42)43-3)25(39)18-22-12-9-17-38(30(22)41)19-26-35-28-24(32-20-33-29(28)36-26)16-15-21-10-5-4-6-11-21/h8-9,12,14,17,20-21,23H,4-7,10-11,13,15-16,18-19H2,1-3H3,(H,34,42)(H,32,33,35,36)/b14-8+/t23-/m0/s1.

What are the key properties of methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?

methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 591.71 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,3S)-1-[1-[[6-(2-cyclohexylethyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 157268767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).