(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate

C24H24N4O4 — CID 67013315

IUPAC(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
SMILESCn1ccc(OC(=O)Nc2ccc(C(=O)/C=C/c3cccc(N4CCOCC4)n3)cc2)c1
InChIInChI=1S/C24H24N4O4/c1-27-12-11-21(17-27)32-24(30)26-20-7-5-18(6-8-20)22(29)10-9-19-3-2-4-23(25-19)28-13-15-31-16-14-28/h2-12,17H,13-16H2,1H3,(H,26,30)/b10-9+
InChIKeyIAHPSBDHHXVOLL-MDZDMXLPSA-N
MW432.48 g/mol
LogP3.76
Rot. Bonds6

About (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate

(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate (PubChem CID 67013315) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate.

Molecular Properties

Compound Name(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
PubChem CID67013315
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
SMILESCn1ccc(OC(=O)Nc2ccc(C(=O)/C=C/c3cccc(N4CCOCC4)n3)cc2)c1
InChIInChI=1S/C24H24N4O4/c1-27-12-11-21(17-27)32-24(30)26-20-7-5-18(6-8-20)22(29)10-9-19-3-2-4-23(25-19)28-13-15-31-16-14-28/h2-12,17H,13-16H2,1H3,(H,26,30)/b10-9+
InChIKeyIAHPSBDHHXVOLL-MDZDMXLPSA-N
XLogP3.76
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
piperidin-4-yl N-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
CID 67013581
4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid
CID 69311769
4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoyl azide
CID 140527248
[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid
CID 69311825
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
(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197
N-hydroxy-3-[6-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 74428632
(E)-3-(1-methylpyrazol-3-yl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541554
N-(4-methylphenyl)-6-morpholin-4-ylpyridine-2-carboxamide
CID 84573865
thiophen-2-ylmethyl N-[4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
CID 67013987
3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67366361

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate?
The IUPAC name of (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate (CID 67013315) is (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate.
What is the SMILES notation for (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate?
The canonical SMILES for (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate is Cn1ccc(OC(=O)Nc2ccc(C(=O)/C=C/c3cccc(N4CCOCC4)n3)cc2)c1.
What is the InChIKey of (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate?
The InChIKey is IAHPSBDHHXVOLL-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-27-12-11-21(17-27)32-24(30)26-20-7-5-18(6-8-20)22(29)10-9-19-3-2-4-23(25-19)28-13-15-31-16-14-28/h2-12,17H,13-16H2,1H3,(H,26,30)/b10-9+.
What are the key properties of (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate?
(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate has a molecular weight of 432.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate is sourced from PubChem (CID 67013315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).