(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one

C24H38N2O3 — CID 146188172

IUPAC(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one
SMILESC=CC(=O)C(C)C1C(C(C)C(=O)C(=C)CN(C)C)C1N(C)C/C=C/C(=O)C(C)C
InChIInChI=1S/C24H38N2O3/c1-10-19(27)17(5)21-22(18(6)24(29)16(4)14-25(7)8)23(21)26(9)13-11-12-20(28)15(2)3/h10-12,15,17-18,21-23H,1,4,13-14H2,2-3,5-9H3/b12-11+
InChIKeyVIPCGJXYKFRFAM-VAWYXSNFSA-N
MW402.58 g/mol
LogP3.03
Rot. Bonds13

About (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one

(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one (PubChem CID 146188172) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one
PubChem CID146188172
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one
SMILESC=CC(=O)C(C)C1C(C(C)C(=O)C(=C)CN(C)C)C1N(C)C/C=C/C(=O)C(C)C
InChIInChI=1S/C24H38N2O3/c1-10-19(27)17(5)21-22(18(6)24(29)16(4)14-25(7)8)23(21)26(9)13-11-12-20(28)15(2)3/h10-12,15,17-18,21-23H,1,4,13-14H2,2-3,5-9H3/b12-11+
InChIKeyVIPCGJXYKFRFAM-VAWYXSNFSA-N
XLogP3.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one (CID 146188172) is (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one is C=CC(=O)C(C)C1C(C(C)C(=O)C(=C)CN(C)C)C1N(C)C/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one?
The InChIKey is VIPCGJXYKFRFAM-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-10-19(27)17(5)21-22(18(6)24(29)16(4)14-25(7)8)23(21)26(9)13-11-12-20(28)15(2)3/h10-12,15,17-18,21-23H,1,4,13-14H2,2-3,5-9H3/b12-11+.
What are the key properties of (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one?
(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one has a molecular weight of 402.58 g/mol, XLogP of 3.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one is sourced from PubChem (CID 146188172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).