2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid

C41H51N5O7 — CID 169213766

IUPAC2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid
SMILESO=C(O)Cn1cc(N(CCCCCCCCCCCNC(O)c2ccccc2C(=O)O)C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O
InChIInChI=1S/C41H51N5O7/c47-37-21-20-32(28-45(37)29-38(48)49)46(40(51)31-16-14-23-44(27-31)36-26-42-25-30-15-8-9-17-33(30)36)24-13-7-5-3-1-2-4-6-12-22-43-39(50)34-18-10-11-19-35(34)41(52)53/h8-11,15,17-21,25-26,28,31,39,43,50H,1-7,12-14,16,22-24,27,29H2,(H,48,49)(H,52,53)/t31-,39?/m0/s1
InChIKeyZYTUQJNGRAKGNQ-DILFZRPZSA-N
MW725.89 g/mol
LogP6.22
Rot. Bonds20

About 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid

2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid (PubChem CID 169213766) has the molecular formula C41H51N5O7 and a molecular weight of 725.89 g/mol. Its IUPAC name is 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid
PubChem CID169213766
Molecular FormulaC41H51N5O7
Molecular Weight725.89 g/mol
Exact Mass725.38
IUPAC Name2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid
SMILESO=C(O)Cn1cc(N(CCCCCCCCCCCNC(O)c2ccccc2C(=O)O)C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O
InChIInChI=1S/C41H51N5O7/c47-37-21-20-32(28-45(37)29-38(48)49)46(40(51)31-16-14-23-44(27-31)36-26-42-25-30-15-8-9-17-33(30)36)24-13-7-5-3-1-2-4-6-12-22-43-39(50)34-18-10-11-19-35(34)41(52)53/h8-11,15,17-21,25-26,28,31,39,43,50H,1-7,12-14,16,22-24,27,29H2,(H,48,49)(H,52,53)/t31-,39?/m0/s1
InChIKeyZYTUQJNGRAKGNQ-DILFZRPZSA-N
XLogP6.22
TPSA165.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate
CID 176932786
ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214424
methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline
CID 176559724
2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-5-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 170282393
methyl 2-[5-[2-[2-[2-[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
CID 170162539
2-[2-oxo-5-[[(3S)-1-pyridin-3-ylpiperidine-3-carbonyl]amino]-1-pyridinyl]acetic acid
CID 169213851
2-[5-[[1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 169214084
N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
CID 154072001
N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide
CID 91586179
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonyl-N-phenylpiperidine-3-carboxamide
CID 3013680
2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 67137377
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylpiperidine-3-carboxamide
CID 3013679

Frequently Asked Questions

What is the IUPAC name of 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid (CID 169213766) is 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid is O=C(O)Cn1cc(N(CCCCCCCCCCCNC(O)c2ccccc2C(=O)O)C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O.
What is the InChIKey of 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid?
The InChIKey is ZYTUQJNGRAKGNQ-DILFZRPZSA-N. The full InChI is InChI=1S/C41H51N5O7/c47-37-21-20-32(28-45(37)29-38(48)49)46(40(51)31-16-14-23-44(27-31)36-26-42-25-30-15-8-9-17-33(30)36)24-13-7-5-3-1-2-4-6-12-22-43-39(50)34-18-10-11-19-35(34)41(52)53/h8-11,15,17-21,25-26,28,31,39,43,50H,1-7,12-14,16,22-24,27,29H2,(H,48,49)(H,52,53)/t31-,39?/m0/s1.
What are the key properties of 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid?
2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid has a molecular weight of 725.89 g/mol, XLogP of 6.22, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]undecylamino]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 169213766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).