N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide

C23H34N4O2 — CID 138046496

IUPACN-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide
SMILESC=CCCC(=O)N(Cc1nccn1C)C1CC12CCN(C(=O)/C=C(/C)CC)CC2
InChIInChI=1S/C23H34N4O2/c1-5-7-8-21(28)27(17-20-24-11-14-25(20)4)19-16-23(19)9-12-26(13-10-23)22(29)15-18(3)6-2/h5,11,14-15,19H,1,6-10,12-13,16-17H2,2-4H3/b18-15-
InChIKeyDUYYQPCTJUJLFF-SDXDJHTJSA-N
MW398.55 g/mol
LogP3.45
Rot. Bonds8

About N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide

N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide (PubChem CID 138046496) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide
PubChem CID138046496
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide
SMILESC=CCCC(=O)N(Cc1nccn1C)C1CC12CCN(C(=O)/C=C(/C)CC)CC2
InChIInChI=1S/C23H34N4O2/c1-5-7-8-21(28)27(17-20-24-11-14-25(20)4)19-16-23(19)9-12-26(13-10-23)22(29)15-18(3)6-2/h5,11,14-15,19H,1,6-10,12-13,16-17H2,2-4H3/b18-15-
InChIKeyDUYYQPCTJUJLFF-SDXDJHTJSA-N
XLogP3.45
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide (CID 138046496) is N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide is C=CCCC(=O)N(Cc1nccn1C)C1CC12CCN(C(=O)/C=C(/C)CC)CC2.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide?
The InChIKey is DUYYQPCTJUJLFF-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-5-7-8-21(28)27(17-20-24-11-14-25(20)4)19-16-23(19)9-12-26(13-10-23)22(29)15-18(3)6-2/h5,11,14-15,19H,1,6-10,12-13,16-17H2,2-4H3/b18-15-.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide?
N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide has a molecular weight of 398.55 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-N-[6-[(Z)-3-methylpent-2-enoyl]-6-azaspiro[2.5]octan-2-yl]pent-4-enamide is sourced from PubChem (CID 138046496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).