(5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate

C32H53N3O5 — CID 145155220

IUPAC(5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate
SMILESC/C=C(\C=C(\C)C(=O)C(C)CC)c1nc2cc(CN)ccc2n1CCOC.CC.CC(C)COC(=O)C[C@@H](C)O
InChIInChI=1S/C22H31N3O2.C8H16O3.C2H6/c1-6-15(3)21(26)16(4)12-18(7-2)22-24-19-13-17(14-23)8-9-20(19)25(22)10-11-27-5;1-6(2)5-11-8(10)4-7(3)9;1-2/h7-9,12-13,15H,6,10-11,14,23H2,1-5H3;6-7,9H,4-5H2,1-3H3;1-2H3/b16-12-,18-7+;;/t;7-;/m.1./s1
InChIKeyGROYDNXDYMBGOP-CCVSVIGDSA-N
MW559.79 g/mol
LogP6.09
Rot. Bonds13

About (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate

(5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate (PubChem CID 145155220) has the molecular formula C32H53N3O5 and a molecular weight of 559.79 g/mol. Its IUPAC name is (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate.

Molecular Properties

Compound Name(5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate
PubChem CID145155220
Molecular FormulaC32H53N3O5
Molecular Weight559.79 g/mol
Exact Mass559.40
IUPAC Name(5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate
SMILESC/C=C(\C=C(\C)C(=O)C(C)CC)c1nc2cc(CN)ccc2n1CCOC.CC.CC(C)COC(=O)C[C@@H](C)O
InChIInChI=1S/C22H31N3O2.C8H16O3.C2H6/c1-6-15(3)21(26)16(4)12-18(7-2)22-24-19-13-17(14-23)8-9-20(19)25(22)10-11-27-5;1-6(2)5-11-8(10)4-7(3)9;1-2/h7-9,12-13,15H,6,10-11,14,23H2,1-5H3;6-7,9H,4-5H2,1-3H3;1-2H3/b16-12-,18-7+;;/t;7-;/m.1./s1
InChIKeyGROYDNXDYMBGOP-CCVSVIGDSA-N
XLogP6.09
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate?
The IUPAC name of (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate (CID 145155220) is (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate.
What is the SMILES notation for (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate?
The canonical SMILES for (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate is C/C=C(\C=C(\C)C(=O)C(C)CC)c1nc2cc(CN)ccc2n1CCOC.CC.CC(C)COC(=O)C[C@@H](C)O.
What is the InChIKey of (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate?
The InChIKey is GROYDNXDYMBGOP-CCVSVIGDSA-N. The full InChI is InChI=1S/C22H31N3O2.C8H16O3.C2H6/c1-6-15(3)21(26)16(4)12-18(7-2)22-24-19-13-17(14-23)8-9-20(19)25(22)10-11-27-5;1-6(2)5-11-8(10)4-7(3)9;1-2/h7-9,12-13,15H,6,10-11,14,23H2,1-5H3;6-7,9H,4-5H2,1-3H3;1-2H3/b16-12-,18-7+;;/t;7-;/m.1./s1.
What are the key properties of (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate?
(5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate has a molecular weight of 559.79 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate is sourced from PubChem (CID 145155220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).