tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane

C66H86N4O11 — CID 157234012

IUPACtert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(CO)cc1.CC(C)(C)OC(=O)NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)C2CCCCC2)cc1.O=C(O)C1CCCCC1
InChIInChI=1S/C32H38N2O5.C25H28N2O4.C7H12O2.2CH4/c1-32(2,3)39-31(37)34-20-28(29(35)18-23-11-14-27-19-33-16-15-26(27)17-23)24-12-9-22(10-13-24)21-38-30(36)25-7-5-4-6-8-25;1-25(2,3)31-24(30)27-15-22(19-7-4-17(16-28)5-8-19)23(29)13-18-6-9-21-14-26-11-10-20(21)12-18;8-7(9)6-4-2-1-3-5-6;;/h9-17,19,25,28H,4-8,18,20-21H2,1-3H3,(H,34,37);4-12,14,22,28H,13,15-16H2,1-3H3,(H,27,30);6H,1-5H2,(H,8,9);2*1H4
InChIKeyAUKTYUCDOWFYOJ-UHFFFAOYSA-N
MW1111.43 g/mol
LogP13.35
Rot. Bonds17

About tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane (PubChem CID 157234012) has the molecular formula C66H86N4O11 and a molecular weight of 1111.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane
PubChem CID157234012
Molecular FormulaC66H86N4O11
Molecular Weight1111.43 g/mol
Exact Mass1110.63
IUPAC Nametert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(CO)cc1.CC(C)(C)OC(=O)NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)C2CCCCC2)cc1.O=C(O)C1CCCCC1
InChIInChI=1S/C32H38N2O5.C25H28N2O4.C7H12O2.2CH4/c1-32(2,3)39-31(37)34-20-28(29(35)18-23-11-14-27-19-33-16-15-26(27)17-23)24-12-9-22(10-13-24)21-38-30(36)25-7-5-4-6-8-25;1-25(2,3)31-24(30)27-15-22(19-7-4-17(16-28)5-8-19)23(29)13-18-6-9-21-14-26-11-10-20(21)12-18;8-7(9)6-4-2-1-3-5-6;;/h9-17,19,25,28H,4-8,18,20-21H2,1-3H3,(H,34,37);4-12,14,22,28H,13,15-16H2,1-3H3,(H,27,30);6H,1-5H2,(H,8,9);2*1H4
InChIKeyAUKTYUCDOWFYOJ-UHFFFAOYSA-N
XLogP13.35
TPSA220.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.43
LogP ≤ 513.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane?
The IUPAC name of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane (CID 157234012) is tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane.
What is the SMILES notation for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane?
The canonical SMILES for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane is C.C.CC(C)(C)OC(=O)NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(CO)cc1.CC(C)(C)OC(=O)NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)C2CCCCC2)cc1.O=C(O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane?
The InChIKey is AUKTYUCDOWFYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5.C25H28N2O4.C7H12O2.2CH4/c1-32(2,3)39-31(37)34-20-28(29(35)18-23-11-14-27-19-33-16-15-26(27)17-23)24-12-9-22(10-13-24)21-38-30(36)25-7-5-4-6-8-25;1-25(2,3)31-24(30)27-15-22(19-7-4-17(16-28)5-8-19)23(29)13-18-6-9-21-14-26-11-10-20(21)12-18;8-7(9)6-4-2-1-3-5-6;;/h9-17,19,25,28H,4-8,18,20-21H2,1-3H3,(H,34,37);4-12,14,22,28H,13,15-16H2,1-3H3,(H,27,30);6H,1-5H2,(H,8,9);2*1H4.
What are the key properties of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane?
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane has a molecular weight of 1111.43 g/mol, XLogP of 13.35, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;cyclohexanecarboxylic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl cyclohexanecarboxylate;methane is sourced from PubChem (CID 157234012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).