1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid

C28H31N5O7 — CID 69307126

IUPAC1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESO=C(NCC(=O)N1CCC(C(=O)O)CC1)C(=O)Nc1ccc(C(=O)C=Cc2cccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H31N5O7/c34-23(9-8-21-2-1-3-24(30-21)32-14-16-40-17-15-32)19-4-6-22(7-5-19)31-27(37)26(36)29-18-25(35)33-12-10-20(11-13-33)28(38)39/h1-9,20H,10-18H2,(H,29,36)(H,31,37)(H,38,39)
InChIKeyJGUKUJYLWFHWGE-UHFFFAOYSA-N
MW549.58 g/mol
LogP1.19
Rot. Bonds8

About 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 69307126) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid
PubChem CID69307126
Molecular FormulaC28H31N5O7
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC Name1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESO=C(NCC(=O)N1CCC(C(=O)O)CC1)C(=O)Nc1ccc(C(=O)C=Cc2cccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H31N5O7/c34-23(9-8-21-2-1-3-24(30-21)32-14-16-40-17-15-32)19-4-6-22(7-5-19)31-27(37)26(36)29-18-25(35)33-12-10-20(11-13-33)28(38)39/h1-9,20H,10-18H2,(H,29,36)(H,31,37)(H,38,39)
InChIKeyJGUKUJYLWFHWGE-UHFFFAOYSA-N
XLogP1.19
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]oxamide
CID 67014396
4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid
CID 69311769
piperidin-4-yl N-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
CID 67013581
(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
CID 67013315
4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoyl azide
CID 140527248
(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
CID 67013380
2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate
CID 69309125
2-morpholin-4-yl-2-oxo-N-[4-[(E)-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-enoyl]phenyl]acetamide
CID 11684723
3,4-dimethyl-N-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 38491208
N-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 38491111
1-[2-[(4-chlorobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 26462507

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid (CID 69307126) is 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid is O=C(NCC(=O)N1CCC(C(=O)O)CC1)C(=O)Nc1ccc(C(=O)C=Cc2cccc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is JGUKUJYLWFHWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7/c34-23(9-8-21-2-1-3-24(30-21)32-14-16-40-17-15-32)19-4-6-22(7-5-19)31-27(37)26(36)29-18-25(35)33-12-10-20(11-13-33)28(38)39/h1-9,20H,10-18H2,(H,29,36)(H,31,37)(H,38,39).
What are the key properties of 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 549.58 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69307126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).