(3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one

C23H33N3O2 — CID 138642623

IUPAC(3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one
SMILESC/C=C(\C=C(\C)C(=O)[C@H](C)CC)c1nc2cc(CN)ccc2n1C(C)COC
InChIInChI=1S/C23H33N3O2/c1-7-15(3)22(27)16(4)11-19(8-2)23-25-20-12-18(13-24)9-10-21(20)26(23)17(5)14-28-6/h8-12,15,17H,7,13-14,24H2,1-6H3/b16-11-,19-8+/t15-,17?/m1/s1
InChIKeyAPDWFCFQJQOKLA-JOKUJSDBSA-N
MW383.54 g/mol
LogP4.67
Rot. Bonds9

About (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one

(3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one (PubChem CID 138642623) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one.

Molecular Properties

Compound Name(3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one
PubChem CID138642623
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one
SMILESC/C=C(\C=C(\C)C(=O)[C@H](C)CC)c1nc2cc(CN)ccc2n1C(C)COC
InChIInChI=1S/C23H33N3O2/c1-7-15(3)22(27)16(4)11-19(8-2)23-25-20-12-18(13-24)9-10-21(20)26(23)17(5)14-28-6/h8-12,15,17H,7,13-14,24H2,1-6H3/b16-11-,19-8+/t15-,17?/m1/s1
InChIKeyAPDWFCFQJQOKLA-JOKUJSDBSA-N
XLogP4.67
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one?
The IUPAC name of (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one (CID 138642623) is (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one.
What is the SMILES notation for (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one?
The canonical SMILES for (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one is C/C=C(\C=C(\C)C(=O)[C@H](C)CC)c1nc2cc(CN)ccc2n1C(C)COC.
What is the InChIKey of (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one?
The InChIKey is APDWFCFQJQOKLA-JOKUJSDBSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-7-15(3)22(27)16(4)11-19(8-2)23-25-20-12-18(13-24)9-10-21(20)26(23)17(5)14-28-6/h8-12,15,17H,7,13-14,24H2,1-6H3/b16-11-,19-8+/t15-,17?/m1/s1.
What are the key properties of (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one?
(3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one has a molecular weight of 383.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one is sourced from PubChem (CID 138642623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).