N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide

C28H36N4O3 — CID 154950732

IUPACN-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide
SMILESC/C=C(/C#Cc1ccc(OCCN2CCN(C)C(=O)[C@H]2C)cc1)C(C)N(C)C(=O)c1[nH]ccc1C
InChIInChI=1S/C28H36N4O3/c1-7-24(21(3)31(6)28(34)26-20(2)14-15-29-26)11-8-23-9-12-25(13-10-23)35-19-18-32-17-16-30(5)27(33)22(32)4/h7,9-10,12-15,21-22,29H,16-19H2,1-6H3/b24-7-/t21?,22-/m1/s1
InChIKeyWLYOICRMLKUSSK-UNDVQYKFSA-N
MW476.62 g/mol
LogP3.32
Rot. Bonds7

About N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide

N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 154950732) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID154950732
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC NameN-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide
SMILESC/C=C(/C#Cc1ccc(OCCN2CCN(C)C(=O)[C@H]2C)cc1)C(C)N(C)C(=O)c1[nH]ccc1C
InChIInChI=1S/C28H36N4O3/c1-7-24(21(3)31(6)28(34)26-20(2)14-15-29-26)11-8-23-9-12-25(13-10-23)35-19-18-32-17-16-30(5)27(33)22(32)4/h7,9-10,12-15,21-22,29H,16-19H2,1-6H3/b24-7-/t21?,22-/m1/s1
InChIKeyWLYOICRMLKUSSK-UNDVQYKFSA-N
XLogP3.32
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

(3R)-1,3-dimethyl-4-[2-[4-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
CID 155511887
(3R)-1,3-dimethyl-4-[2-[4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-2-one
CID 122164963
1,3-dimethyl-4-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-2-one
CID 56706210
4-[6-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]-4-methoxy-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
CID 163591848
4-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]quinolin-6-yl]-1-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 164705162
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one
CID 104680297
4-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1-methylpiperazin-2-one
CID 64695385
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethoxy]benzoic acid
CID 62889995
4-[2-(4-ethoxyphenyl)acetyl]-1,3-dimethylpiperazin-2-one
CID 110741176
(2S)-2,4-dimethyl-3-oxo-N-[4-(2-pyridin-2-ylethoxy)phenyl]piperazine-1-carboxamide
CID 97454486
4-[2-[4-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]piperidin-1-yl]pyrimidin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 163609698

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide (CID 154950732) is N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide is C/C=C(/C#Cc1ccc(OCCN2CCN(C)C(=O)[C@H]2C)cc1)C(C)N(C)C(=O)c1[nH]ccc1C.
What is the InChIKey of N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is WLYOICRMLKUSSK-UNDVQYKFSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-7-24(21(3)31(6)28(34)26-20(2)14-15-29-26)11-8-23-9-12-25(13-10-23)35-19-18-32-17-16-30(5)27(33)22(32)4/h7,9-10,12-15,21-22,29H,16-19H2,1-6H3/b24-7-/t21?,22-/m1/s1.
What are the key properties of N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide?
N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-[4-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]phenyl]ethynyl]pent-3-en-2-yl]-N,3-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 154950732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).