N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid

C38H49N5O5 — CID 157415635

IUPACN-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid
SMILESCc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NC(=O)c1ccc(N3CCOCC3)cc1)C2.O=C(O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H36N4O2.C11H13NO3/c1-20-3-10-26(31-13-11-29(2)12-14-31)25-19-22(6-9-24(20)25)28-27(32)21-4-7-23(8-5-21)30-15-17-33-18-16-30;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h3-5,7-8,10,22H,6,9,11-19H2,1-2H3,(H,28,32);1-4H,5-8H2,(H,13,14)/t22-;/m1./s1
InChIKeyBOURQENXBGMCLO-VZYDHVRKSA-N
MW655.84 g/mol
LogP4.09
Rot. Bonds6

About N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid

N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid (PubChem CID 157415635) has the molecular formula C38H49N5O5 and a molecular weight of 655.84 g/mol. Its IUPAC name is N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound NameN-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid
PubChem CID157415635
Molecular FormulaC38H49N5O5
Molecular Weight655.84 g/mol
Exact Mass655.37
IUPAC NameN-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid
SMILESCc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NC(=O)c1ccc(N3CCOCC3)cc1)C2.O=C(O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H36N4O2.C11H13NO3/c1-20-3-10-26(31-13-11-29(2)12-14-31)25-19-22(6-9-24(20)25)28-27(32)21-4-7-23(8-5-21)30-15-17-33-18-16-30;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h3-5,7-8,10,22H,6,9,11-19H2,1-2H3,(H,28,32);1-4H,5-8H2,(H,13,14)/t22-;/m1./s1
InChIKeyBOURQENXBGMCLO-VZYDHVRKSA-N
XLogP4.09
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.84
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid with MolForge

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Related Compounds

PHD Inhibitor, 12{1,5,3}
CID 54741416
4-[[2-[4-(aminomethyl)cyclohexanecarbonyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
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4-[[2-(7-azaspiro[3.5]nonane-2-carbonyl)-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 73670557
4-[[2-(4-aminobenzoyl)-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 73673693
US10398702, Example D
CID 132115523
AR-A000002
CID 9846516
4-[[1-(Naphthalene-1-carbonyl)piperidin-4-yl]amino]benzoic acid
CID 44362096
4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid
CID 177372374
4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid
CID 177372375
4-[[5,5-dimethyl-8-(4-morpholin-4-ylphenyl)-6H-naphthalen-2-yl]carbamoylamino]benzoic acid
CID 177372380
4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid
CID 177372382
4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid
CID 177372383

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid?
The IUPAC name of N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid (CID 157415635) is N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid.
What is the SMILES notation for N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid?
The canonical SMILES for N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid is Cc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NC(=O)c1ccc(N3CCOCC3)cc1)C2.O=C(O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid?
The InChIKey is BOURQENXBGMCLO-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H36N4O2.C11H13NO3/c1-20-3-10-26(31-13-11-29(2)12-14-31)25-19-22(6-9-24(20)25)28-27(32)21-4-7-23(8-5-21)30-15-17-33-18-16-30;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h3-5,7-8,10,22H,6,9,11-19H2,1-2H3,(H,28,32);1-4H,5-8H2,(H,13,14)/t22-;/m1./s1.
What are the key properties of N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid?
N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid has a molecular weight of 655.84 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;4-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 157415635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).