1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea

C23H29N5O3 — CID 154504949

IUPAC1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
SMILESCOc1cc(C(=O)/C=C/C2CCN(C)C2)ccc1CNC(=O)NCc1cnc(C)cn1
InChIInChI=1S/C23H29N5O3/c1-16-11-25-20(13-24-16)14-27-23(30)26-12-19-6-5-18(10-22(19)31-3)21(29)7-4-17-8-9-28(2)15-17/h4-7,10-11,13,17H,8-9,12,14-15H2,1-3H3,(H2,26,27,30)/b7-4+
InChIKeyOLROKJJYQQJUPZ-QPJJXVBHSA-N
MW423.52 g/mol
LogP2.48
Rot. Bonds8

About 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea

1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea (PubChem CID 154504949) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
PubChem CID154504949
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
SMILESCOc1cc(C(=O)/C=C/C2CCN(C)C2)ccc1CNC(=O)NCc1cnc(C)cn1
InChIInChI=1S/C23H29N5O3/c1-16-11-25-20(13-24-16)14-27-23(30)26-12-19-6-5-18(10-22(19)31-3)21(29)7-4-17-8-9-28(2)15-17/h4-7,10-11,13,17H,8-9,12,14-15H2,1-3H3,(H2,26,27,30)/b7-4+
InChIKeyOLROKJJYQQJUPZ-QPJJXVBHSA-N
XLogP2.48
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea?
The IUPAC name of 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea (CID 154504949) is 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea.
What is the SMILES notation for 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea?
The canonical SMILES for 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea is COc1cc(C(=O)/C=C/C2CCN(C)C2)ccc1CNC(=O)NCc1cnc(C)cn1.
What is the InChIKey of 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea?
The InChIKey is OLROKJJYQQJUPZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16-11-25-20(13-24-16)14-27-23(30)26-12-19-6-5-18(10-22(19)31-3)21(29)7-4-17-8-9-28(2)15-17/h4-7,10-11,13,17H,8-9,12,14-15H2,1-3H3,(H2,26,27,30)/b7-4+.
What are the key properties of 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea?
1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea has a molecular weight of 423.52 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-4-[(E)-3-(1-methylpyrrolidin-3-yl)prop-2-enoyl]phenyl]methyl]-3-[(5-methylpyrazin-2-yl)methyl]urea is sourced from PubChem (CID 154504949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).