cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate

C31H46N4O3 — CID 139566730

IUPACcyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate
SMILESC/C=C(\C=C(\C)C(C)=O)c1nc2cc(CNC(CC(C)C)C(=O)OC3CCCC3)ccc2n1CCN(C)C
InChIInChI=1S/C31H46N4O3/c1-8-25(18-22(4)23(5)36)30-33-27-19-24(13-14-29(27)35(30)16-15-34(6)7)20-32-28(17-21(2)3)31(37)38-26-11-9-10-12-26/h8,13-14,18-19,21,26,28,32H,9-12,15-17,20H2,1-7H3/b22-18-,25-8+
InChIKeyBVLYRSFQFUWGJI-ZZSGTCIXSA-N
MW522.73 g/mol
LogP5.53
Rot. Bonds13

About cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate

cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate (PubChem CID 139566730) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate
PubChem CID139566730
Molecular FormulaC31H46N4O3
Molecular Weight522.73 g/mol
Exact Mass522.36
IUPAC Namecyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate
SMILESC/C=C(\C=C(\C)C(C)=O)c1nc2cc(CNC(CC(C)C)C(=O)OC3CCCC3)ccc2n1CCN(C)C
InChIInChI=1S/C31H46N4O3/c1-8-25(18-22(4)23(5)36)30-33-27-19-24(13-14-29(27)35(30)16-15-34(6)7)20-32-28(17-21(2)3)31(37)38-26-11-9-10-12-26/h8,13-14,18-19,21,26,28,32H,9-12,15-17,20H2,1-7H3/b22-18-,25-8+
InChIKeyBVLYRSFQFUWGJI-ZZSGTCIXSA-N
XLogP5.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate (CID 139566730) is cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate is C/C=C(\C=C(\C)C(C)=O)c1nc2cc(CNC(CC(C)C)C(=O)OC3CCCC3)ccc2n1CCN(C)C.
What is the InChIKey of cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate?
The InChIKey is BVLYRSFQFUWGJI-ZZSGTCIXSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-8-25(18-22(4)23(5)36)30-33-27-19-24(13-14-29(27)35(30)16-15-34(6)7)20-32-28(17-21(2)3)31(37)38-26-11-9-10-12-26/h8,13-14,18-19,21,26,28,32H,9-12,15-17,20H2,1-7H3/b22-18-,25-8+.
What are the key properties of cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate?
cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate has a molecular weight of 522.73 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 139566730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).